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Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.708
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap [eV] 0.248
Band gap (HSE06) [eV] 0.977
Band gap (G₀W₀) [eV] 0.179
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.343 -0.000 0.000 Yes
2 -1.672 2.896 0.000 Yes
3 0.000 -0.000 18.197 No
Lengths [Å] 3.343 3.343 18.197
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula VSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 9.681
Thickness [Å] 3.204

VSe2 (1VSe2-1)
Heat of formation [eV/atom] -0.71
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
VSe2, (1VSe2-1) -0.71 eV/atom
VSe2 (1VSe2-2) -0.69 eV/atom
V4Se6 (2V2Se3-1) -0.65 eV/atom
Se2V2 (2SeV-1) -0.54 eV/atom
Se2V2 (2SeV-2) -0.52 eV/atom
Se2V2 (2SeV-3) -0.45 eV/atom
V2Se6 (2VSe3-1) -0.45 eV/atom
VSe2 (1VSe2-3) -0.43 eV/atom
Se2V2 (2SeV-4) -0.22 eV/atom
Se2V2 (2SeV-5) -0.14 eV/atom
V2Se4 (2VSe2-1) -0.10 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Se4V3 -0.73 eV/atom
Se2V -0.69 eV/atom
Se18V4 -0.41 eV/atom
Se3 0.00 eV/atom
V 0.00 eV/atom

AB2/1VSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -0.08 -0.22 0.00
M -2.08 -5.27 2.77
K -3.46 -3.56 0.00
kVBM -3.52 -3.62 0.00
xx yy xy
Band gap [eV] 5.04 2.25 0.13
DCB [eV] xx yy xy
Γ 1.64 1.51 0.00
M -0.68 0.79 -1.36
K -6.13 -6.30 0.00
kCBM 1.52 -1.38 0.13

Cij (N/m) xx yy xy
xx 82.74 25.92 0.01
yy 25.95 82.63 0.01
xy 0.00 0.00 57.03
Stiffness tensor eigenvalues
Eigenvalue 0 56.75 N/m
Eigenvalue 1 57.03 N/m
Eigenvalue 2 108.62 N/m

cij [e/Å] xx yy xy
x -0.00 -0.00 -0.22
y -0.21 0.21 -0.00
z -0.00 -0.00 -0.00
cijclamped [e/Å] xx yy xy
x -0.00 -0.00 -0.25
y -0.25 0.25 0.00
z 0.00 0.00 -0.00

Property Value
Total magnetic moment [μB] 0.992
Magnetic anisotropy energy, xz [meV/unit cell] 0.606
Magnetic anisotropy energy, yz [meV/unit cell] 0.606
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 78.612
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] -0.447
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 V 0.996 0.014
1 Se -0.050 -0.001
2 Se -0.050 -0.001

DOS BZ

Details
Band gap (HSE06) [eV] 0.977
Direct band gap (HSE06) [eV] 1.035
Valence band maximum wrt. vacuum level (HSE06) [eV] -5.463
Conduction band minimum vs. vacuum (HSE06) [eV] -4.486

Details
Band gap (G₀W₀) [eV] 0.179
Direct band gap (G₀W₀) [eV] 0.779
Valence band maximum wrt. vacuum level (G₀W₀) [eV] -5.026
Conduction band minimum vs. vacuum (G₀W₀) [eV] -4.847

VBM
Property (VBM) Value
Min eff. mass 0.86 m0
Max eff. mass 0.87 m0
DOS eff. mass 0.87 m0
Crystal coordinates [0.334, 0.333]
Warping parameter -0.000
Barrier height > 62.6 meV
Distance to barrier > 0.0216 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.34 m0
Max eff. mass 2.17 m0
DOS eff. mass 0.86 m0
Crystal coordinates [0.405, -0.000]
Warping parameter 0.000
Barrier height > 16.9 meV
Distance to barrier > 0.0216 Å-1

ZVij ux uy uz
Px 0.85 -0.00 -0.00
Py -0.00 0.85 -0.00
Pz 0.00 -0.00 0.09
ZSeij ux uy uz
Px -0.43 0.00 0.00
Py -0.00 -0.43 -0.00
Pz -0.00 0.00 -0.04
ZSeij ux uy uz
Px -0.43 0.00 -0.00
Py 0.00 -0.43 0.00
Pz -0.00 -0.00 -0.04

Atom No. Chemical symbol Charges [|e|]
0 V 1.25
1 Se -0.62
2 Se -0.63

AB2/1VSe2/1/berry-phases0.png

Spin spiral dispersion
Spin spiral properties
Qmin [0. 0. 0.]
Band gap (Qmin) [eV] 0.00
Spiral bandwidth [meV] 19.1
Dzyaloshinskii-Moriya vector @ Γ
D(qa1) (meV / Å-1) [ 0.05 0.04 -0.1 ]*
D(qa2) (meV / Å-1) [-0.02 -0.02 0.04]*
Magnetic anisotropy energy
Spinorbit properties @ Qmin
Spinorbit bandwidth [meV] 0.6
Spinorbit minimum (θ, φ) (90.0, 270.0)

AB2/1VSe2/1/rpa-pol-x.png AB2/1VSe2/1/rpa-pol-z.png
AB2/1VSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 9.421
Interband polarizability (y) [Å] 9.421
Interband polarizability (z) [Å] 0.402
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1VSe2/1/ir-pol-x.png AB2/1VSe2/1/ir-pol-z.png
AB2/1VSe2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.11
Phonons only (y) 0.11
Phonons only (z) 0.00
Total (phonons + electrons) (x) 9.53
Total (phonons + electrons) (y) 9.53
Total (phonons + electrons) (z) 0.40

AB2/1VSe2/1/absx.png
Exciton binding energy (BSE) [eV] 0.48
AB2/1VSe2/1/absz.png

Miscellaneous details
Unique ID 1VSe2-1
Number of atoms 3
Number of species 2
Formula VSe2
Reduced formula VSe2
Stoichiometry AB2
Unit cell area [Å2] 9.681
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/VSe2/VSe2-8535e643c6c5
Old uid VSe2-8535e643c6c5
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.204
Structure origin original03-18
Band gap [eV] 0.248
gap_dir 0.678
gap_dir_nosoc 0.678
Vacuum level [eV] 4.135
Fermi level [eV] -1.298
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.977
Direct band gap (HSE06) [eV] 1.035
Valence band maximum wrt. vacuum level (HSE06) [eV] -5.463
Conduction band minimum vs. vacuum (HSE06) [eV] -4.486
Band gap (G₀W₀) [eV] 0.179
Miscellaneous details
Direct band gap (G₀W₀) [eV] 0.779
Valence band maximum wrt. vacuum level (G₀W₀) [eV] -5.026
Conduction band minimum vs. vacuum (G₀W₀) [eV] -4.847
E_B 0.484
Interband polarizability (x) [Å] 9.421
Interband polarizability (y) [Å] 9.421
Interband polarizability (z) [Å] 0.402
Static polarizability (phonons) (x) [Å] 0.108
Static polarizability (phonons + electrons) (x) [Å] 9.529
Static polarizability (phonons) (y) [Å] 0.108
Static polarizability (phonons + electrons) (y) [Å] 9.529
Static polarizability (phonons) (z) [Å] 0.001
Static polarizability (phonons + electrons) (z) [Å] 0.403
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -17.614
Magnetic Yes
Total magnetic moment [μB] 0.992
Spin axis x
Magnetic anisotropy energy, xz [meV/unit cell] 0.606
Magnetic anisotropy energy, yz [meV/unit cell] 0.606
Nearest neighbor exchange coupling [meV] 78.612
Anisotropic exchange (out-of-plane) [meV] -0.447
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
topology Trivial
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.708