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Structure info
Layer group pmmn
Layer group number 46
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.727
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.304
Band gap (HSE06) [eV] 0.243
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.728 0.000 0.000 Yes
2 0.000 12.470 0.000 Yes
3 0.000 0.000 35.221 No
Lengths [Å] 3.728 12.470 35.221
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 Zr2Se10
Stoichiometry AB5
Number of atoms 12
Unit cell area [Å2] 46.482
Thickness [Å] 5.321

Zr2Se10 (2ZrSe5-1)
Heat of formation [eV/atom] -0.73
Energy above convex hull [eV/atom] 0.00
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

AB5/2ZrSe5/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -10.42 -1.52 0.00
X 1.24 1.47 -0.00
S 0.60 -3.97 0.00
Y -7.93 -0.49 -0.00
kVBM -6.43 -0.74 -0.00
xx yy xy
Band gap [eV] -3.87 -1.55 0.00
DCB [eV] xx yy xy
Γ -7.01 -3.31 0.00
X -1.71 -6.41 -0.00
S -0.16 -4.54 0.00
Y 1.22 -1.94 -0.00
kCBM -10.31 -2.29 0.00

Cij (N/m) xx yy xy
xx 77.08 15.91 0.00
yy 16.74 50.79 0.00
xy 0.00 0.00 49.68
Stiffness tensor eigenvalues
Eigenvalue 0 42.98 N/m
Eigenvalue 1 49.68 N/m
Eigenvalue 2 84.89 N/m

Key values [eV]
Band gap (PBE) 0.304
Direct band gap (PBE) 0.304
Valence band maximum wrt. vacuum (PBE) -5.173
Conduction band minimum wrt. vacuum (PBE) -4.869
DOS BZ

Key values [eV]
Band gap (HSE06) 0.243
Direct band gap (HSE06) 0.243
Valence band maximum wrt. vacuum (HSE06) -5.117
Conduction band minimum wrt. vacuum (HSE06) -4.874

VBM
Property (VBM) Value
Min eff. mass 0.02 m0
Max eff. mass 0.07 m0
DOS eff. mass 0.04 m0
Crystal coordinates [0.036, 0.000]
Warping parameter -0.009
Barrier height 135.2 meV
Distance to barrier 0.0125 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.02 m0
Max eff. mass 0.09 m0
DOS eff. mass 0.05 m0
Crystal coordinates [0.036, 0.000]
Warping parameter 0.010
Barrier height > 141.1 meV
Distance to barrier > 0.0225 Å-1

ZZrij ux uy uz
Px 4.65 -0.00 -3.64
Py 0.00 60.41 -0.00
Pz -0.00 0.00 0.46
ZSeij ux uy uz
Px 6.16 0.00 -13.02
Py 29.69 -68.24 -0.00
Pz 0.00 0.00 -0.23
ZSeij ux uy uz
Px -54.53 -0.00 -0.00
Py -0.00 59.64 59.16
Pz -0.00 -0.20 -0.07
ZSeij ux uy uz
Px -54.53 -0.00 -0.00
Py -0.00 59.64 59.16
Pz -0.00 -0.20 -0.07
ZSeij ux uy uz
Px 56.18 0.00 -0.00
Py -0.00 63.05 -60.70
Pz -0.00 -0.06 -0.04
ZSeij ux uy uz
Px 56.18 -0.00 0.00
Py -0.00 63.05 -60.70
Pz -0.00 -0.06 -0.04
ZZrij ux uy uz
Px 6.74 0.00 -8.74
Py 0.00 60.41 -0.00
Pz -0.00 -0.00 0.46
ZSeij ux uy uz
Px -19.55 0.00 5.46
Py -0.00 -68.24 -0.00
Pz 0.00 -0.00 -0.23
ZSeij ux uy uz
Px -54.53 -0.00 0.00
Py -0.00 59.64 -59.16
Pz -0.00 0.20 -0.07
ZSeij ux uy uz
Px -54.53 -0.00 0.00
Py -0.00 59.64 -59.16
Pz -0.00 0.20 -0.07
ZSeij ux uy uz
Px 56.18 0.00 -0.00
Py -0.00 63.05 60.70
Pz 0.00 0.06 -0.04
ZSeij ux uy uz
Px 56.18 -0.00 -0.00
Py 0.00 63.05 60.70
Pz 0.00 0.06 -0.04

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.79
1 Zr 1.79
2 Se -0.63
3 Se -0.63
4 Se -0.40
5 Se -0.46
6 Se -0.46
7 Se -0.40
8 Se -0.15
9 Se -0.15
10 Se -0.15
11 Se -0.15

Miscellaneous details
Unique ID 2ZrSe5-1
Number of atoms 12
Number of species 2
Formula Zr2Se10
Reduced formula ZrSe5
Stoichiometry AB5
Unit cell area [Å2] 46.482
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB5/ZrSe5/Zr2Se10-ece7ec10ddd9
Old uid Zr2Se10-5bf5066c8e47
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] 5.321
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.304
Direct band gap (PBE) [eV] 0.304
Miscellaneous details
gap_dir_nosoc 0.243
Vacuum level [eV] 2.003
Fermi level wrt. vacuum (PBE) [eV] -5.021
Valence band maximum wrt. vacuum (PBE) [eV] -5.173
Conduction band minimum wrt. vacuum (PBE) [eV] -4.869
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.243
Direct band gap (HSE06) [eV] 0.243
Fermi level wrt. vacuum (HSE) [eV] -4.995
Valence band maximum wrt. vacuum (HSE06) [eV] -5.117
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.874
Energy [eV] -58.362
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
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.727