MatHub-3d
| Formula |
Gap (eV) |
Free Energy (eV) |
Space group type |
Space group |
Comment |
Calculation progress |
|
Cr4O8Rb1
|
0
|
-93.200
|
'I4/m' |
87 |
MatHub3d-35528-Cr4O8Rb1 |
Band
|
|
Eu6S8
|
0
|
-68.470
|
'I-43d' |
220 |
MatHub3d-41905-Eu6S8 |
Band
|
|
Li5Tl2
|
0
|
-15.659
|
'R-3m' |
166 |
MatHub3d-60885-Li5Tl2 |
Band
|
|
Mg4Ni2
|
0
|
-10.760
|
'Cm' |
8 |
MatHub3d-62880-Mg4Ni2 |
Band
|
|
F4O4Sc4
|
4.801
|
-92.337
|
'P2_1/c' |
14 |
MatHub3d-42861-F4O4Sc4 |
Transport
|
|
As2Eu1Mn2
|
0
|
-28.796
|
'P-3m1' |
164 |
MatHub3d-5530-As2Eu1Mn2 |
Band
|
|
As2Mn2Yb1
|
0
|
-21.883
|
'P-3m1' |
164 |
MatHub3d-5705-As2Mn2Yb1 |
Band
|
|
Br2Mo6S6
|
0
|
-86.531
|
'R-3' |
148 |
MatHub3d-17417-Br2Mo6S6 |
Band
|
|
B4Na8O10
|
3.686
|
-132.853
|
'C2/c' |
15 |
MatHub3d-9744-B4Na8O10 |
Band
|
|
S2Sn1
|
1.706
|
-13.587
|
'P-3m1' |
164 |
MatHub3d-72867-S2Sn1 |
Transport
|
|
Li8O6Pb1
|
2.340
|
-74.302
|
'R-3' |
148 |
MatHub3d-61397-Li8O6Pb1 |
Transport
|
|
Bi6Te6
|
0
|
-44.573
|
'P-3m1' |
164 |
MatHub3d-16635-Bi6Te6 |
Band
|
|
S2Sn2
|
0.243
|
-17.797
|
'Cmcm' |
63 |
MatHub3d-72868-S2Sn2 |
Transport
|
|
C2O6Zn2
|
4.102
|
-64.350
|
'R-3c' |
167 |
MatHub3d-19648-C2O6Zn2 |
Transport
|
|
In2Nb2O8
|
3.328
|
-89.192
|
'P2/c' |
13 |
MatHub3d-55678-In2Nb2O8 |
Transport
|
|
H4He2Li2
|
0
|
-15.319
|
'P2/m' |
10 |
MatHub3d-51580-H4He2Li2 |
Band
|
|
I4In4Te4
|
1.781
|
-33.839
|
'P2_1/c' |
14 |
MatHub3d-54944-I4In4Te4 |
Transport
|
|
Br4In4Te4
|
1.902
|
-36.056
|
'P2_1/c' |
14 |
MatHub3d-17651-Br4In4Te4 |
Transport
|
|
Fe1Ga2S4
|
0.761
|
-32.545
|
'P-3m1' |
164 |
MatHub3d-45779-Fe1Ga2S4 |
Band
|
|
Ag4Se4Tl4
|
0.774
|
-30.222
|
'Pnma' |
62 |
MatHub3d-1461-Ag4Se4Tl4 |
Band
|
|
Al2O12Si4
|
0.480
|
-135.135
|
'P-1' |
2 |
MatHub3d-2888-Al2O12Si4 |
Band
|
|
Bi2O8V2
|
2.828
|
-83.495
|
'I4_1/amd' |
141 |
MatHub3d-16026-Bi2O8V2 |
Transport
|
|
K3O8V3
|
1.462
|
-94.728
|
'P-3m1' |
164 |
MatHub3d-57021-K3O8V3 |
Band
|
|
Ca3O1Sn1
|
0
|
-22.616
|
'Pm-3m' |
221 |
MatHub3d-25495-Ca3O1Sn1 |
Band
|
|
Ca3O1Pb1
|
0
|
-22.099
|
'Pm-3m' |
221 |
MatHub3d-25494-Ca3O1Pb1 |
Band
|