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Stoichiometry:
Number of chemical species:
1
2
3
4
5
6
7
8
Dimensionality
1D
3D
XC-functional
PBE+D3
PBE
Source
COD
ICSD
Derived by element substitution
Machine learning generated
Dynamically stable (phonons)
No
Yes
Thermodynamic stability
Low
Medium
High
-
Low
Medium
High
Magnetic
All
Yes
No
Band gap range [eV]
-
PBE
HSE06@PBE
Found 3144 rows out of 3157, showing rows 1-25
Add column:
Dynamical stability (phonons)
Energy [eV]
Maximum force [eV/Å]
Maximum stress component [eV/Å
3
]
Number of atoms
Number of species
Reduced formula
Source
Stoichiometry
Thermodynamic stability
Total magnetic moment [μ
B
]
Unique ID
Unit cell length [Å]
Unit cell volume [Å
3
]
derived from
uid for 1D material calculated using PBE
uid for 1D material calculated using PBE-D3
uid for 3D material calculated using PBE-D3
Formula
hform
gap
is_magnetic
XC-functional
Dimensionality
ZrSe
4
Hf
5
Br
10
PBE
1D
SiSnTiHf
2
S
3
I
4
Br
6
PBE
1D
Cl
2
P
2
Se
2
PBE
1D
SSiMo
2
Cl
8
PBE
1D
VZrI
6
PBE
1D
AlITi
2
Si
3
Br
4
Se
7
PBE
1D
AsPBr
2
Se
2
PBE
1D
Bi
2
Br
6
PBE
1D
PdSe
2
Hf
4
Br
13
PBE
1D
MoTeHf
2
Cl
3
Br
5
PBE
1D
HfPtBr
6
PBE
1D
ClHfPtSnBr
8
PBE
1D
S
2
Ti
4
Br
8
PBE
1D
BrPt
2
Cl
7
PBE
1D
NMo
3
Cl
11
PBE
1D
CuVCl
6
PBE
1D
PTi
2
Cl
9
PBE
1D
VSe
3
Ti
3
I
11
PBE
1D
MoTiI
7
PBE
1D
NTi
3
I
8
PBE
1D
MoVSe
2
Br
5
PBE
1D
PdTi
2
Cl
9
PBE
1D
AlPdPtI
3
Se
3
PBE
1D
AsSSeCu
2
I
7
PBE
1D
SSnCl
2
Hf
4
Br
10
PBE
1D
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