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Stoichiometry:
Number of chemical species:
1
2
3
4
5
Found 19369 rows out of 19369, showing rows 1-25
Add column:
Reduced formula
Stoichiometry
Number of species
Number of atoms
A-ion in the cubic perovskite
B-ion in the cubic perovskite
Anion combination in the perovskite
General formula
Direct position of the conduction band edge
Indirect position of the conduction band edge
Direct position of the valence band edge
Indirect position of the valence band edge
Reference
Standard energy
Maximum force [eV/Å]
Total magnetic moment [μ
B
]
Unique ID
age
Formula
Energy [eV]
pbc
Unit cell volume [Å
3
]
charge
Direct bandgap GLLB-SC [eV]
Indirect bandgap GLLB-SC [eV]
Heat of formation [eV]
1
AsNTiO
2
-31.366
60.302
0.000
0.000
1.200
2
KNSbO
2
-24.823
69.073
0.000
0.000
0.600
3
HgNNbO
2
-31.495
70.421
1.600
1.000
0.540
4
BiNSbO
2
-25.944
71.053
0.000
0.000
0.880
5
AgNNaO
2
-17.664
73.669
0.000
0.000
1.780
6
BeCsNO
2
-16.774
76.236
0.000
0.000
2.580
7
BiCuNO
2
-23.533
60.684
0.000
0.000
1.200
8
BiMgNO
2
-24.431
68.019
0.000
0.000
1.020
9
NSiTaO
2
-35.519
46.633
0.000
0.000
1.220
10
NRuZrO
2
-36.529
64.412
0.000
0.000
1.240
11
NTlWO
2
-22.589
73.523
0.000
0.000
2.600
12
NWZnO
2
-31.958
62.296
0.000
0.000
0.520
13
NRbTeO
2
-11.685
84.948
0.000
0.000
2.960
14
GeMoNO
2
-31.659
53.823
0.000
0.000
1.140
15
AuNVO
2
-29.080
60.932
0.000
0.000
1.020
16
AsNNiO
2
-27.940
52.561
0.000
0.000
1.180
17
CsHfNO
2
-32.042
82.590
0.000
0.000
0.720
18
BeNScO
2
-26.084
66.079
0.000
0.000
2.300
19
AlBeNO
2
-25.750
50.319
0.000
0.000
1.920
20
MgNPdO
2
-19.196
61.001
0.000
0.000
1.960
21
AsMnNO
2
-30.978
52.937
0.000
0.000
1.040
22
HfNZrO
2
-42.138
71.807
0.000
0.000
0.540
23
NOsYO
2
-36.966
62.170
0.000
0.000
1.100
24
HgNPdO
2
-13.667
77.089
0.000
0.000
2.500
25
HfNSrO
2
-36.956
73.837
0.000
0.000
0.240
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