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Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.319
Heat of formation [eV/atom] -1.048
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.446
Band gap (HSE06) [eV] 2.507
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.038 -0.000 0.000 Yes
2 -0.000 4.038 0.000 Yes
3 0.000 0.000 19.172 No
Lengths [Å] 4.038 4.038 19.172
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula ZrSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 16.303
Thickness [Å] 3.113

ZrSe2 (1ZrSe2-3)
Heat of formation [eV/atom] -1.05
Energy above convex hull [eV/atom] 0.32
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

AB2/1ZrSe2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -2.28 -2.28 0.00
M 2.10 2.10 0.00
X -4.80 0.25 0.00
kVBM -2.28 -2.28 0.00
xx yy xy
Band gap [eV] 1.40 1.40 -0.85
DCB [eV] xx yy xy
Γ 1.46 1.46 -0.00
M -1.67 -1.67 -0.00
X -0.02 -8.61 -0.00
kCBM -0.88 -0.88 -0.85

Cij (N/m) xx yy xy
xx 26.08 2.26 0.00
yy 2.25 26.08 0.00
xy 0.00 0.00 4.45
Stiffness tensor eigenvalues
Eigenvalue 0 4.45 N/m
Eigenvalue 1 23.83 N/m
Eigenvalue 2 28.34 N/m

cij [e/Å] xx yy xy
x 0.00 -0.00 -0.00
y 0.00 -0.00 0.00
z 0.01 -0.01 -0.00
cijclamped [e/Å] xx yy xy
x -0.00 -0.00 -0.00
y 0.00 -0.00 0.00
z 0.03 -0.03 -0.00

Key values [eV]
Band gap (PBE) 1.446
Direct band gap (PBE) 2.005
Valence band maximum wrt. vacuum (PBE) -6.048
Conduction band minimum wrt. vacuum (PBE) -4.602
DOS BZ

Key values [eV]
Band gap (HSE06) 2.507
Direct band gap (HSE06) 3.175
Valence band maximum wrt. vacuum (HSE06) -6.589
Conduction band minimum wrt. vacuum (HSE06) -4.082

VBM
Property (VBM) Value
Min eff. mass 0.62 m0
Max eff. mass
DOS eff. mass
Crystal coordinates [0.000, 0.001]
Warping parameter -0.007
Barrier height > 41.1 meV
Distance to barrier > 0.0155 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.54 m0
Max eff. mass 1.10 m0
DOS eff. mass 0.77 m0
Crystal coordinates [0.361, 0.361]
Warping parameter 0.000
Barrier height > 31.5 meV
Distance to barrier > 0.0155 Å-1

ZZrij ux uy uz
Px 4.47 0.00 -0.00
Py 0.00 4.47 0.00
Pz 0.00 0.00 0.40
ZSeij ux uy uz
Px -4.02 -0.00 -0.00
Py 0.00 -0.44 -0.00
Pz -0.00 -0.00 -0.20
ZSeij ux uy uz
Px -0.44 0.00 -0.00
Py 0.00 -4.02 -0.00
Pz -0.00 0.00 -0.20

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.84
1 Se -0.92
2 Se -0.92

AB2/1ZrSe2/3/rpa-pol-x.png AB2/1ZrSe2/3/rpa-pol-z.png
AB2/1ZrSe2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.664
Interband polarizability (y) [Å] 2.665
Interband polarizability (z) [Å] 0.352
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1ZrSe2/3/ir-pol-x.png AB2/1ZrSe2/3/ir-pol-z.png
AB2/1ZrSe2/3/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.90
Phonons only (y) 1.90
Phonons only (z) 0.01
Total (phonons + electrons) (x) 4.56
Total (phonons + electrons) (y) 4.56
Total (phonons + electrons) (z) 0.36

AB2/1ZrSe2/3/shg1.png AB2/1ZrSe2/3/shg3.png
AB2/1ZrSe2/3/shg2.png
Element Relations
xxz xxz=xzx=-yyz=-yzy
Others 0=xxx=yyy=xxy=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xyx= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz
zxx zxx=-zyy

Shift-current
Element Relations
xxz xxz=xzx=-yyz=-yzy
Others 0=xxx=yyy=xyx=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xxy= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz
zxx zxx=-zyy
Shift-current

Miscellaneous details
Unique ID 1ZrSe2-3
Number of atoms 3
Number of species 2
Formula ZrSe2
Reduced formula ZrSe2
Stoichiometry AB2
Unit cell area [Å2] 16.303
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrSe2/ZrSe2-001dfe9a7fa2
Old uid ZrSe2-001dfe9a7fa2
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 3.113
Structure origin original03-18
Band gap (PBE) [eV] 1.446
Direct band gap (PBE) [eV] 2.005
gap_dir_nosoc 2.068
Vacuum level [eV] 2.797
Fermi level wrt. vacuum (PBE) [eV] -5.325
Valence band maximum wrt. vacuum (PBE) [eV] -6.048
Conduction band minimum wrt. vacuum (PBE) [eV] -4.602
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.507
Direct band gap (HSE06) [eV] 3.175
Fermi level wrt. vacuum (HSE) [eV] -5.451
Valence band maximum wrt. vacuum (HSE06) [eV] -6.589
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.082
Interband polarizability (x) [Å] 2.664
Interband polarizability (y) [Å] 2.665
Interband polarizability (z) [Å] 0.352
Static polarizability (phonons) (x) [Å] 1.899
Static polarizability (phonons + electrons) (x) [Å] 4.563
Static polarizability (phonons) (y) [Å] 1.899
Static polarizability (phonons + electrons) (y) [Å] 4.564
Static polarizability (phonons) (z) [Å] 0.008
Static polarizability (phonons + electrons) (z) [Å] 0.360
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -17.513
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] 0.319
Heat of formation [eV/atom] -1.048