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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] 0.144
Heat of formation [eV/atom] -1.223
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.739
Band gap (HSE06) [eV] 1.684
Band gap (G₀W₀) [eV] 2.183
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.702 0.000 0.000 Yes
2 -1.851 3.206 0.000 Yes
3 0.000 0.000 18.373 No
Lengths [Å] 3.702 3.702 18.373
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 ZrSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 11.867
Thickness [Å] 3.373

ZrSe2 (1ZrSe2-2)
Heat of formation [eV/atom] -1.22
Energy above convex hull [eV/atom] 0.14
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

AB2/1ZrSe2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.25

Cij (N/m) xx yy xy
xx 72.66 25.77 -0.02
yy 25.89 72.22 -0.01
xy 0.00 0.00 45.72
Stiffness tensor eigenvalues
Eigenvalue 0 45.72 N/m
Eigenvalue 1 46.62 N/m
Eigenvalue 2 98.27 N/m

Key values [eV]
Band gap (PBE) 0.739
Direct band gap (PBE) 1.007
Valence band maximum wrt. vacuum (PBE) -6.255
Conduction band minimum wrt. vacuum (PBE) -5.516
DOS BZ

Key values [eV]
Band gap (HSE06) 1.684
Direct band gap (HSE06) 2.030
Valence band maximum wrt. vacuum (HSE06) -6.794
Conduction band minimum wrt. vacuum (HSE06) -5.109

Key values [eV]
Band gap (G₀W₀) 2.183
Direct band gap (G₀W₀) 2.457
Valence band maximum wrt. vacuum (G₀W₀) -7.239
Conduction band minimum wrt. vacuum (G₀W₀) -5.057

VBM
Property (VBM) Value
Min eff. mass 0.52 m0
Max eff. mass 1.92 m0
DOS eff. mass 1.00 m0
Crystal coordinates [0.109, 0.109]
Warping parameter -0.000
Barrier height > 28.9 meV
Distance to barrier > 0.0195 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.81 m0
Max eff. mass 1.06 m0
DOS eff. mass 0.93 m0
Crystal coordinates [0.377, 0.016]
Warping parameter 0.000
Barrier height 0.0 meV
Distance to barrier 0 Å-1

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.80
1 Se -0.90
2 Se -0.91

AB2/1ZrSe2/2/rpa-pol-x.png AB2/1ZrSe2/2/rpa-pol-z.png
AB2/1ZrSe2/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.844
Interband polarizability (y) [Å] 4.844
Interband polarizability (z) [Å] 0.408
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1ZrSe2/2/absx.png
Exciton binding energy (BSE) [eV] 0.92
AB2/1ZrSe2/2/absz.png

AB2/1ZrSe2/2/shg1.png
Element Relations
yyy yyy=-xxy=-yxx=-xyx
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz
AB2/1ZrSe2/2/shg2.png

Miscellaneous details
Unique ID 1ZrSe2-2
Number of atoms 3
Number of species 2
Formula ZrSe2
Reduced formula ZrSe2
Stoichiometry AB2
Unit cell area [Å2] 11.867
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrSe2/ZrSe2-f17029facf63
Old uid ZrSe2-f17029facf63
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] 3.373
Structure origin original03-18
Band gap (PBE) [eV] 0.739
Direct band gap (PBE) [eV] 1.007
gap_dir_nosoc 1.088
Vacuum level [eV] 4.023
Fermi level wrt. vacuum (PBE) [eV] -5.886
Valence band maximum wrt. vacuum (PBE) [eV] -6.255
Conduction band minimum wrt. vacuum (PBE) [eV] -5.516
Miscellaneous details
minhessianeig -0.254
Dynamically stable No
Band gap (HSE06) [eV] 1.684
Direct band gap (HSE06) [eV] 2.030
Fermi level wrt. vacuum (HSE) [eV] -5.960
Valence band maximum wrt. vacuum (HSE06) [eV] -6.794
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.109
Band gap (G₀W₀) [eV] 2.183
Direct band gap (G₀W₀) [eV] 2.457
Fermi level wrt. vacuum (G₀W₀) [eV] -6.172
Valence band maximum wrt. vacuum (G₀W₀) [eV] -7.239
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -5.057
E_B 0.919
Interband polarizability (x) [Å] 4.844
Interband polarizability (y) [Å] 4.844
Interband polarizability (z) [Å] 0.408
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -18.038
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] 0.144
Heat of formation [eV/atom] -1.223