Structure info
Layer group c2/m11
Layer group number 18
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.038
Heat of formation [eV/atom] -0.868
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.005
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.356 -0.000 0.000 Yes
2 -1.678 10.069 0.000 Yes
3 -0.000 -0.000 34.886 No
Lengths [Å] 3.356 10.208 34.886
Angles [°] 90.000 90.000 99.462

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 18
Layer group c2/m11
Space group number (bulk in AA-stacking) 12
Space group (bulk in AA-stacking) C2/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Nb4Se6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 33.793
Thickness [Å] 4.709

Nb4Se6 (2Nb2Se3-1)
Heat of formation [eV/atom] -0.87
Energy above convex hull [eV/atom] 0.04
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

A2B3/2Nb2Se3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 121.07 14.97 0.01
yy 15.97 124.70 0.01
xy 0.00 0.00 72.93
Stiffness tensor eigenvalues
Eigenvalue 0 72.93 N/m
Eigenvalue 1 107.32 N/m
Eigenvalue 2 138.45 N/m

Key values [eV]
Band gap (PBE) 0.005
Direct band gap (PBE) 0.140
Valence band maximum wrt. vacuum (PBE) -4.955
Conduction band minimum wrt. vacuum (PBE) -4.950
DOS BZ

Miscellaneous details
Unique ID 2Nb2Se3-1
Number of atoms 10
Number of species 2
Formula Nb4Se6
Reduced formula Nb2Se3
Stoichiometry A2B3
Unit cell area [Å2] 33.793
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Nb2Se3/Nb4Se6-d2eb2421cf0d
Old uid Nb4Se6-f90ce2acb43f
Space group (bulk in AA-stacking) C2/m
Space group number (bulk in AA-stacking) 12
Point group 2/m
Inversion symmetry Yes
Layer group number 18
Layer group c2/m11
2D Bravais type Centered rectangular (oc)
Thickness [Å] 4.709
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap (PBE) [eV] 0.005
Direct band gap (PBE) [eV] 0.140
gap_dir_nosoc 0.000
Vacuum level [eV] 2.345
Fermi level wrt. vacuum (PBE) [eV] -4.953
Valence band maximum wrt. vacuum (PBE) [eV] -4.955
Conduction band minimum wrt. vacuum (PBE) [eV] -4.950
minhessianeig -0.000
Dynamically stable Yes
Energy [eV] -70.884
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] 0.038
Heat of formation [eV/atom] -0.868