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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.296
Heat of formation [eV/atom] -0.913
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.020
Band gap (HSE06) [eV] 0.113
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.325 -0.000 0.000 Yes
2 -2.163 3.747 0.000 Yes
3 -0.000 0.000 18.856 No
Lengths [Å] 4.325 4.327 18.856
Angles [°] 90.000 90.000 119.992

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 Se2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 16.208
Thickness [Å] 3.659

Se2Zr2 (2SeZr-1)
Heat of formation [eV/atom] -0.91
Energy above convex hull [eV/atom] 0.30
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/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] 0.00

Cij (N/m) xx yy xy
xx 57.23 52.01 -0.02
yy 51.39 56.93 -0.00
xy 0.00 -0.01 6.96
Stiffness tensor eigenvalues
Eigenvalue 0 5.38 N/m
Eigenvalue 1 6.96 N/m
Eigenvalue 2 108.77 N/m

Key values [eV]
Band gap (PBE) 0.020
Direct band gap (PBE) 0.020
Valence band maximum wrt. vacuum (PBE) -3.787
Conduction band minimum wrt. vacuum (PBE) -3.767
DOS BZ

Key values [eV]
Band gap (HSE06) 0.113
Direct band gap (HSE06) 0.113
Valence band maximum wrt. vacuum (HSE06) -3.669
Conduction band minimum wrt. vacuum (HSE06) -3.556

VBM
Property (VBM) Value
Min eff. mass 0.02 m0
Max eff. mass 0.06 m0
DOS eff. mass 0.03 m0
Crystal coordinates [0.417, -0.208]
Warping parameter -0.000
Barrier height > 117.0 meV
Distance to barrier > 0.0167 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.02 m0
Max eff. mass 0.07 m0
DOS eff. mass 0.03 m0
Crystal coordinates [0.209, 0.209]
Warping parameter 0.000
Barrier height > 87.8 meV
Distance to barrier > 0.0171 Å-1

Atom No. Chemical symbol Charges [|e|]
0 Se -1.20
1 Se -1.20
2 Zr 1.20
3 Zr 1.20

AB/2SeZr/1/berry-phases0.png

AB/2SeZr/1/rpa-pol-x.png AB/2SeZr/1/rpa-pol-z.png
AB/2SeZr/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 268.775
Interband polarizability (y) [Å] 273.418
Interband polarizability (z) [Å] 0.422
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB/2SeZr/1/ir-pol-x.png AB/2SeZr/1/ir-pol-z.png
AB/2SeZr/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 6063.69
Phonons only (y) 2587.84
Phonons only (z) 0.01
Total (phonons + electrons) (x) 6332.46
Total (phonons + electrons) (y) 2861.25
Total (phonons + electrons) (z) 0.44

AB/2SeZr/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 65.4 2
Mode 3 158.8 1
Mode 4 214.2 1
Mode 5 218.6 2
Mode 6 245.3 1
Mode 7 260.5 2

Miscellaneous details
Unique ID 2SeZr-1
Number of atoms 4
Number of species 2
Formula Se2Zr2
Reduced formula SeZr
Stoichiometry AB
Unit cell area [Å2] 16.208
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-a1b04a4b1428
Old uid Se2Zr2-a1b04a4b1428
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] 3.659
Structure origin original03-18
Band gap (PBE) [eV] 0.020
Direct band gap (PBE) [eV] 0.020
gap_dir_nosoc 0.000
Vacuum level [eV] 3.724
Fermi level wrt. vacuum (PBE) [eV] -3.777
Valence band maximum wrt. vacuum (PBE) [eV] -3.787
Conduction band minimum wrt. vacuum (PBE) [eV] -3.767
minhessianeig 0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 0.113
Direct band gap (HSE06) [eV] 0.113
Fermi level wrt. vacuum (HSE) [eV] -3.612
Valence band maximum wrt. vacuum (HSE06) [eV] -3.669
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.556
Interband polarizability (x) [Å] 268.775
Interband polarizability (y) [Å] 273.418
Interband polarizability (z) [Å] 0.422
Static polarizability (phonons) (x) [Å] 6063.688
Static polarizability (phonons + electrons) (x) [Å] 6332.464
Static polarizability (phonons) (y) [Å] 2587.836
Static polarizability (phonons + electrons) (y) [Å] 2861.255
Static polarizability (phonons) (z) [Å] 0.015
Static polarizability (phonons + electrons) (z) [Å] 0.437
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -25.425
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
topology Z2=1
Energy above convex hull [eV/atom] 0.296
Heat of formation [eV/atom] -0.913