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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] 0.484
Heat of formation [eV/atom] -0.726
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.059
Band gap (HSE06) [eV] 0.355
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.596 0.000 0.000 Yes
2 -1.798 3.114 0.000 Yes
3 -0.000 0.000 20.963 No
Lengths [Å] 3.596 3.596 20.963
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 Se2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 11.197
Thickness [Å] 5.971

Se2Zr2 (2SeZr-4)
Heat of formation [eV/atom] -0.73
Energy above convex hull [eV/atom] 0.48
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

AB/2SeZr/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 6.41 6.35 -0.03
M 0.91 3.33 -2.09
K 3.70 3.66 -0.02
kVBM 6.41 6.35 -0.03
xx yy xy
Band gap [eV] -4.89 -4.64 0.18
DCB [eV] xx yy xy
Γ -0.80 -0.81 -0.01
M 1.81 5.24 -2.91
K -2.49 -2.50 -0.01
kCBM 1.53 1.71 0.15

Cij (N/m) xx yy xy
xx 74.92 11.32 0.24
yy 10.81 75.05 0.25
xy 0.00 0.00 64.90
Stiffness tensor eigenvalues
Eigenvalue 0 63.92 N/m
Eigenvalue 1 64.90 N/m
Eigenvalue 2 86.05 N/m

cij [e/Å] xx yy xy
x 0.01 0.01 -0.41
y -0.41 0.41 0.00
z 0.00 0.00 0.00
cijclamped [e/Å] xx yy xy
x 0.00 0.00 -0.42
y -0.42 0.42 0.00
z 0.00 0.00 0.00

Key values [eV]
Band gap (PBE) 0.059
Direct band gap (PBE) 0.562
Valence band maximum wrt. vacuum (PBE) -4.842
Conduction band minimum wrt. vacuum (PBE) -4.783
DOS BZ

Key values [eV]
Band gap (HSE06) 0.355
Direct band gap (HSE06) 0.851
Valence band maximum wrt. vacuum (HSE06) -4.806
Conduction band minimum wrt. vacuum (HSE06) -4.451

VBM
Property (VBM) Value
Min eff. mass 1.96 m0
Max eff. mass 1.99 m0
DOS eff. mass 1.97 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.000
Barrier height > 32.1 meV
Distance to barrier > 0.0201 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.37 m0
Max eff. mass 0.68 m0
DOS eff. mass 0.51 m0
Crystal coordinates [0.160, 0.160]
Warping parameter 0.000
Barrier height > 77.6 meV
Distance to barrier > 0.0202 Å-1

ZZrij ux uy uz
Px 0.06 0.00 -0.02
Py 0.00 0.06 0.01
Pz -0.00 0.00 0.15
ZSeij ux uy uz
Px -0.06 -0.00 0.01
Py -0.00 -0.06 -0.01
Pz -0.00 0.00 -0.15
ZZrij ux uy uz
Px 0.06 0.00 0.02
Py -0.00 0.06 -0.01
Pz -0.00 -0.00 0.15
ZSeij ux uy uz
Px -0.06 -0.00 -0.01
Py 0.00 -0.06 0.01
Pz 0.00 -0.00 -0.15

Atom No. Chemical symbol Charges [|e|]
0 Zr 0.90
1 Zr 0.95
2 Se -0.92
3 Se -0.92

AB/2SeZr/4/berry-phases0.png

AB/2SeZr/4/rpa-pol-x.png AB/2SeZr/4/rpa-pol-z.png
AB/2SeZr/4/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 19.612
Interband polarizability (y) [Å] 19.612
Interband polarizability (z) [Å] 0.614
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB/2SeZr/4/ir-pol-x.png AB/2SeZr/4/ir-pol-z.png
AB/2SeZr/4/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.00
Phonons only (y) 0.00
Phonons only (z) 0.01
Total (phonons + electrons) (x) 19.61
Total (phonons + electrons) (y) 19.61
Total (phonons + electrons) (z) 0.62

AB/2SeZr/4/absx.png
Exciton binding energy (BSE) [eV] 0.43
AB/2SeZr/4/absz.png

AB/2SeZr/4/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
AB/2SeZr/4/shg2.png

Shift-current
Element Relations
yyy yyy=-xyx=-yxx=-xxy
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

AB/2SeZr/4/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 21.8 2
Mode 3 108.8 1
Mode 4 171.3 2
Mode 5 183.6 2
Mode 6 257.6 1
Mode 7 276.6 1

Miscellaneous details
Unique ID 2SeZr-4
Number of atoms 4
Number of species 2
Formula Se2Zr2
Reduced formula SeZr
Stoichiometry AB
Unit cell area [Å2] 11.197
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-f89b20d72c95
Old uid Se2Zr2-f89b20d72c95
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] 5.971
Structure origin original03-18
Band gap (PBE) [eV] 0.059
Direct band gap (PBE) [eV] 0.562
gap_dir_nosoc 0.577
Vacuum level [eV] 5.067
Fermi level wrt. vacuum (PBE) [eV] -4.813
Valence band maximum wrt. vacuum (PBE) [eV] -4.842
Conduction band minimum wrt. vacuum (PBE) [eV] -4.783
minhessianeig -0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 0.355
Direct band gap (HSE06) [eV] 0.851
Fermi level wrt. vacuum (HSE) [eV] -4.633
Valence band maximum wrt. vacuum (HSE06) [eV] -4.806
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.451
E_B 0.433
Interband polarizability (x) [Å] 19.612
Interband polarizability (y) [Å] 19.612
Interband polarizability (z) [Å] 0.614
Static polarizability (phonons) (x) [Å] 0.002
Static polarizability (phonons + electrons) (x) [Å] 19.614
Static polarizability (phonons) (y) [Å] 0.002
Static polarizability (phonons + electrons) (y) [Å] 19.614
Static polarizability (phonons) (z) [Å] 0.006
Static polarizability (phonons + electrons) (z) [Å] 0.619
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -24.674
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
topology Trivial
Energy above convex hull [eV/atom] 0.484
Heat of formation [eV/atom] -0.726