Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.052
Heat of formation [eV/atom] -0.849
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 -5.424 -3.096 0.000 Yes
2 0.001 6.190 0.000 Yes
3 -0.000 -0.000 24.557 No
Lengths [Å] 6.246 6.190 24.557
Angles [°] 90.000 90.000 119.722

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 8
Space group (bulk in AA-stacking) Cm
Point group m
Inversion symmetry No
Structure data
Formula Nb7Se12
Stoichiometry A7B12
Number of atoms 19
Unit cell area [Å2] 33.573
Thickness [Å] 9.446

Nb7Se12 (1Nb7Se12-2)
Heat of formation [eV/atom] -0.85
Energy above convex hull [eV/atom] 0.05
Monolayers from C2DB
Nb7Se12 (1Nb7Se12-1) -0.90 eV/atom
Nb8Se12 (4Nb2Se3-1) -0.88 eV/atom
NbSe2 (1NbSe2-1) -0.88 eV/atom
Nb4Se6 (2Nb2Se3-1) -0.87 eV/atom
Nb7Se12, (1Nb7Se12-2) -0.85 eV/atom
NbSe2 (1NbSe2-2) -0.85 eV/atom
Nb9Se12 (3Nb3Se4-1) -0.82 eV/atom
Nb8Se12 (4Nb2Se3-2) -0.80 eV/atom
Nb9Se12 (3Nb3Se4-2) -0.75 eV/atom
Nb4Se12 (4NbSe3-1) -0.70 eV/atom
Nb2Se6 (2NbSe3-1) -0.67 eV/atom
Se2Nb4 (2SeNb2-1) -0.55 eV/atom
Nb2Se2 (2NbSe-1) -0.53 eV/atom
Nb2Se2 (2NbSe-2) -0.51 eV/atom
Nb2Se2 (2NbSe-3) -0.46 eV/atom
NbSe2 (1NbSe2-3) -0.44 eV/atom
Nb2Se2 (2NbSe-4) -0.25 eV/atom
Nb2Se2 (2NbSe-5) -0.23 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Nb6Se8 -0.91 eV/atom
Nb4Se8 -0.88 eV/atom
Nb6Se18 -0.69 eV/atom
Nb8Se4 -0.55 eV/atom
Nb4Se18 -0.54 eV/atom
Nb 0.00 eV/atom
Se3 0.00 eV/atom

Cij (N/m) xx yy xy
xx 114.57 23.28 0.24
yy 22.12 144.09 -0.05
xy 0.01 -0.28 97.59
Stiffness tensor eigenvalues
Eigenvalue 0 97.59 N/m
Eigenvalue 1 102.27 N/m
Eigenvalue 2 156.39 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.129
DOS BZ

A7B12/1Nb7Se12/2/fermi_surface.png

Miscellaneous details
Unique ID 1Nb7Se12-2
Number of atoms 19
Number of species 2
Formula Nb7Se12
Reduced formula Nb7Se12
Stoichiometry A7B12
Unit cell area [Å2] 33.573
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Nb7Se12/Nb7Se12-cfaa2cc7e545
Old uid Nb7Se12-e724fc9e2863
Space group (bulk in AA-stacking) Cm
Space group number (bulk in AA-stacking) 8
Point group m
Inversion symmetry No
Layer group ?
Layer group number -1
Thickness [Å] 9.446
Miscellaneous details
Structure origin Americo23_ic
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 6.493
Fermi level wrt. vacuum (PBE) [eV] -5.129
Dynamically stable Unknown
Energy [eV] -130.205
Magnetic No
Total magnetic moment [μB] 0.000
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.052
Heat of formation [eV/atom] -0.849