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Stoichiometry:
Number of chemical species:
1
2
3
Found 7240 rows out of 7240, showing rows 1-25
Add column:
Number of atoms
Number of species
Number of species
Reduced formula
Stoichiometry
Unique ID
Unit cell volume [Å
3
]
Formula
Crystal system
Space group
Indirect band gap (GLLB-SC) [eV]
Direct band gap (GLLB-SC) [eV]
Derivative discontinuity (GLLB-SC) [eV]
Band gap (PBE) [eV]
Defect tolerant
Magnetic
ICSD number
Effective electron mass [m
e
]
Effective hole mass [m
e
]
Cl
2
Na
2
O
4
2.512
22
Mn
2
Cs
6
Cl
10
2.902
24
Ge
12
S
24
2.418
No
Yes
44
Ga
4
S
4
1.717
No
Yes
59
Sn
4
Fe
6
0.000
71
Mg
2
P
8
Monoclinic
14
1.197
1.295
0.385
0.592
No
No
113
2.286
0.415
C
4
Ca
4
O
12
4.583
150
Mo
4
F
24
3.671
153
Sb
2
Ca
4
0.000
154
Sn
2
K
8
O
8
2.680
158
Ba
2
Ni
2
O
6
Hexagonal
194
2.378
2.394
0.635
1.615
No
No
175
0.937
0.957
Nb
4
Sr
4
O
14
2.645
187
V
12
O
20
0.871
No
Yes
195
V
4
O
8
0.444
No
Yes
199
Se
4
Cu
6
0.000
239
Cu
2
Se
4
0.000
242
Cu
4
Se
8
0.000
243
Mg
2
Sn
2
Na
4
0.000
262
Fe
4
Ba
12
S
20
0.000
280
Cu
4
Li
4
O
4
Tetragonal
119
3.029
3.277
0.848
1.941
No
No
282
Mg
2
V
2
O
6
2.496
No
Yes
284
AlKF
4
7.956
285
Fe
2
I
6
O
18
2.212
No
Yes
286
Sn
8
F
16
Monoclinic
9
2.186
2.197
0.604
1.395
No
No
308
1.558
2.007
P
2
I
6
2.321
No
Yes
311
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