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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 1539555
Mono/few-layer report(s) 10.3390/app6090264
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.367
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.337
Band gap (HSE06) [eV] 1.202
Band gap (G₀W₀) [eV] 1.691
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.795 0.000 0.000 Yes
2 -1.897 3.286 0.000 Yes
3 -0.000 0.000 18.150 No
Lengths [Å] 3.795 3.795 18.150
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula ZrSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 12.471
Thickness [Å] 3.161

ZrSe2 (1ZrSe2-1)
Heat of formation [eV/atom] -1.37
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Zr7Se12 (1Zr7Se12-1) -1.38 eV/atom
ZrSe2, (1ZrSe2-1) -1.37 eV/atom
Zr8Se12 (4Zr2Se3-1) -1.35 eV/atom
Zr9Se12 (3Zr3Se4-1) -1.30 eV/atom
Zr2Se4 (2ZrSe2-1) -1.29 eV/atom
ZrSe2 (1ZrSe2-2) -1.22 eV/atom
Zr2Se6 (2ZrSe3-1) -1.08 eV/atom
Se2Zr3 (1Se2Zr3-1) -1.07 eV/atom
ZrSe2 (1ZrSe2-3) -1.05 eV/atom
Se2Zr2 (2SeZr-1) -0.91 eV/atom
Se2Zr2 (2SeZr-2) -0.85 eV/atom
Se2Zr2 (2SeZr-3) -0.83 eV/atom
Zr2Se10 (2ZrSe5-1) -0.73 eV/atom
Se2Zr2 (2SeZr-4) -0.73 eV/atom
Se2Zr2 (2SeZr-5) -0.70 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Se2Zr -1.37 eV/atom
Se6Zr2 -1.08 eV/atom
Se12Zr24 -0.96 eV/atom
Se3 0.00 eV/atom
Zr2 0.00 eV/atom

AB2/1ZrSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -4.73 -4.72 -0.00
M -1.74 -6.21 3.85
K 0.63 0.62 -0.00
kVBM -4.73 -4.72 -0.00
xx yy xy
Band gap [eV] 5.67 6.49 -0.82
DCB [eV] xx yy xy
Γ -3.25 -3.31 -0.00
M 0.94 1.77 -0.82
K -6.89 -6.90 -0.00
kCBM 0.94 1.77 -0.82

Cij (N/m) xx yy xy
xx 64.57 12.00 0.00
yy 11.80 64.63 0.00
xy 0.00 0.00 51.52
Stiffness tensor eigenvalues
Eigenvalue 0 51.52 N/m
Eigenvalue 1 52.69 N/m
Eigenvalue 2 76.50 N/m

Key values [eV]
Band gap (PBE) 0.337
Direct band gap (PBE) 0.954
Valence band maximum wrt. vacuum (PBE) -5.457
Conduction band minimum wrt. vacuum (PBE) -5.121
DOS BZ

Key values [eV]
Band gap (HSE06) 1.202
Direct band gap (HSE06) 2.020
Valence band maximum wrt. vacuum (HSE06) -5.886
Conduction band minimum wrt. vacuum (HSE06) -4.684

Key values [eV]
Band gap (G₀W₀) 1.691
Direct band gap (G₀W₀) 2.471
Valence band maximum wrt. vacuum (G₀W₀) -6.310
Conduction band minimum wrt. vacuum (G₀W₀) -4.619

VBM
Property (VBM) Value
Min eff. mass 0.20 m0
Max eff. mass 0.20 m0
DOS eff. mass 0.20 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.000
Barrier height > 245.5 meV
Distance to barrier > 0.019 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.19 m0
Max eff. mass 1.89 m0
DOS eff. mass 0.61 m0
Crystal coordinates [0.500, 0.000]
Warping parameter 0.006
Barrier height > 27.3 meV
Distance to barrier > 0.019 Å-1

ZZrij ux uy uz
Px 7.55 -0.00 0.02
Py -0.00 7.55 -0.01
Pz 0.00 0.00 0.46
ZSeij ux uy uz
Px -3.78 0.00 -0.01
Py 0.00 -3.78 0.01
Pz -0.00 -0.00 -0.23
ZSeij ux uy uz
Px -3.78 0.00 -0.01
Py 0.00 -3.78 0.01
Pz -0.00 0.00 -0.23

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.90
1 Se -0.95
2 Se -0.95

AB2/1ZrSe2/1/rpa-pol-x.png AB2/1ZrSe2/1/rpa-pol-z.png
AB2/1ZrSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 6.558
Interband polarizability (y) [Å] 6.558
Interband polarizability (z) [Å] 0.385
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1ZrSe2/1/ir-pol-x.png AB2/1ZrSe2/1/ir-pol-z.png
AB2/1ZrSe2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 31.22
Phonons only (y) 31.25
Phonons only (z) 0.02
Total (phonons + electrons) (x) 37.77
Total (phonons + electrons) (y) 37.81
Total (phonons + electrons) (z) 0.40

AB2/1ZrSe2/1/absx.png
Exciton binding energy (BSE) [eV] 0.38
AB2/1ZrSe2/1/absz.png

AB2/1ZrSe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 102.5 2
Mode 3 142.8 2
Mode 4 186.8 1
Mode 5 250.8 1

Miscellaneous details
Unique ID 1ZrSe2-1
Number of atoms 3
Number of species 2
Formula ZrSe2
Reduced formula ZrSe2
Stoichiometry AB2
Unit cell area [Å2] 12.471
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrSe2/ZrSe2-7dc2a0a57b42
Old uid ZrSe2-7dc2a0a57b42
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.161
Structure origin original03-18
Band gap (PBE) [eV] 0.337
Direct band gap (PBE) [eV] 0.954
gap_dir_nosoc 1.126
Vacuum level [eV] 3.819
Fermi level wrt. vacuum (PBE) [eV] -5.289
Valence band maximum wrt. vacuum (PBE) [eV] -5.457
Conduction band minimum wrt. vacuum (PBE) [eV] -5.121
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.202
Direct band gap (HSE06) [eV] 2.020
Miscellaneous details
Fermi level wrt. vacuum (HSE) [eV] -5.336
Valence band maximum wrt. vacuum (HSE06) [eV] -5.886
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.684
Band gap (G₀W₀) [eV] 1.691
Direct band gap (G₀W₀) [eV] 2.471
Fermi level wrt. vacuum (G₀W₀) [eV] -5.465
Valence band maximum wrt. vacuum (G₀W₀) [eV] -6.310
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -4.619
E_B 0.381
Interband polarizability (x) [Å] 6.558
Interband polarizability (y) [Å] 6.558
Interband polarizability (z) [Å] 0.385
Static polarizability (phonons) (x) [Å] 31.217
Static polarizability (phonons + electrons) (x) [Å] 37.775
Static polarizability (phonons) (y) [Å] 31.251
Static polarizability (phonons + electrons) (y) [Å] 37.810
Static polarizability (phonons) (z) [Å] 0.018
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] -18.470
COD id of parent bulk structure COD 1539555
Mono/few-layer report(s) 10.3390/app6090264
Magnetic No
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] 0.000
Heat of formation [eV/atom] -1.367