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Structure info
Layer group pmmn
Layer group number 46
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.080
Heat of formation [eV/atom] -1.287
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.251
Band gap (HSE06) [eV] 1.131
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.778 0.000 0.000 Yes
2 0.000 3.782 0.000 Yes
3 -0.000 -0.000 18.126 No
Lengths [Å] 6.778 3.782 18.126
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Zr2Se4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 25.636
Thickness [Å] 3.107

Zr2Se4 (2ZrSe2-1)
Heat of formation [eV/atom] -1.29
Energy above convex hull [eV/atom] 0.08
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

AB2/2ZrSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 69.98 2.34 0.00
yy 1.95 53.85 0.00
xy 0.00 0.00 6.83
Stiffness tensor eigenvalues
Eigenvalue 0 6.83 N/m
Eigenvalue 1 53.57 N/m
Eigenvalue 2 70.26 N/m

Key values [eV]
Band gap (PBE) 0.251
Direct band gap (PBE) 0.434
Valence band maximum wrt. vacuum (PBE) -5.229
Conduction band minimum wrt. vacuum (PBE) -4.978
DOS BZ

Key values [eV]
Band gap (HSE06) 1.131
Direct band gap (HSE06) 1.343
Valence band maximum wrt. vacuum (HSE06) -5.635
Conduction band minimum wrt. vacuum (HSE06) -4.504

ZSeij ux uy uz
Px -4.80 -0.00 -0.60
Py 0.00 -1.81 0.00
Pz -0.03 0.00 -0.16
ZSeij ux uy uz
Px -4.80 0.00 0.60
Py -0.00 -1.81 0.00
Pz 0.03 0.00 -0.16
ZZrij ux uy uz
Px 9.59 0.00 -0.00
Py -0.00 3.62 -0.00
Pz 0.00 -0.00 0.32
ZSeij ux uy uz
Px -4.80 -0.00 -0.60
Py 0.00 -1.81 0.00
Pz -0.03 0.00 -0.16
ZSeij ux uy uz
Px -4.80 0.00 0.60
Py -0.00 -1.81 0.00
Pz 0.03 0.00 -0.16
ZZrij ux uy uz
Px 9.59 0.00 -0.00
Py -0.00 3.62 -0.00
Pz 0.00 -0.00 0.32

Atom No. Chemical symbol Charges [|e|]
0 Se -0.93
1 Se -0.92
2 Se -0.93
3 Se -0.92
4 Zr 1.85
5 Zr 1.85

AB2/2ZrSe2/1/berry-phases0.png

AB2/2ZrSe2/1/rpa-pol-x.png AB2/2ZrSe2/1/rpa-pol-z.png
AB2/2ZrSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 10.402
Interband polarizability (y) [Å] 3.350
Interband polarizability (z) [Å] 0.380

Miscellaneous details
Unique ID 2ZrSe2-1
Number of atoms 6
Number of species 2
Formula Zr2Se4
Reduced formula ZrSe2
Stoichiometry AB2
Unit cell area [Å2] 25.636
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/ZrSe2/Zr2Se4-afca4ce7b7f3
Old uid Zr2Se4-fdeece8ac588
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 3.107
Structure origin Wang23
Band gap (PBE) [eV] 0.251
Direct band gap (PBE) [eV] 0.434
gap_dir_nosoc 0.441
Vacuum level [eV] 3.719
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.103
Valence band maximum wrt. vacuum (PBE) [eV] -5.229
Conduction band minimum wrt. vacuum (PBE) [eV] -4.978
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.131
Direct band gap (HSE06) [eV] 1.343
Fermi level wrt. vacuum (HSE) [eV] -5.069
Valence band maximum wrt. vacuum (HSE06) [eV] -5.635
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.504
Interband polarizability (x) [Å] 10.402
Interband polarizability (y) [Å] 3.350
Interband polarizability (z) [Å] 0.380
Energy [eV] -36.461
Magnetic No
Total magnetic moment [μB] 0.000
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
topology Not checked
Energy above convex hull [eV/atom] 0.080
Heat of formation [eV/atom] -1.287