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Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
ICSD id of parent bulk structure ICSD 652233
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.078
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.410
Band gap (HSE06) [eV] 1.031
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.479 0.000 0.000 Yes
2 0.000 3.774 0.000 Yes
3 0.000 0.000 21.201 No
Lengths [Å] 5.479 3.774 21.201
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 Zr2Se6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 20.681
Thickness [Å] 6.223

Zr2Se6 (2ZrSe3-1)
Heat of formation [eV/atom] -1.08
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

AB3/2ZrSe3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -1.27 -6.42 0.01
X -0.25 -7.57 0.02
S -2.27 0.12 -1.70
Y -1.53 -0.06 -0.00
kVBM -1.27 -6.42 0.01
xx yy xy
Band gap [eV] 6.53 6.43 0.01
DCB [eV] xx yy xy
Γ 0.79 2.37 0.00
X -0.66 1.90 0.00
S -3.84 -1.04 0.53
Y -0.98 -5.93 0.00
kCBM 5.26 0.01 0.02

Cij (N/m) xx yy xy
xx 77.46 14.94 -0.22
yy 14.72 109.57 0.12
xy -0.00 -0.00 42.04
Stiffness tensor eigenvalues
Eigenvalue 0 42.04 N/m
Eigenvalue 1 71.66 N/m
Eigenvalue 2 115.37 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 1.031
Direct band gap (HSE06) [eV] 1.471
Valence band maximum wrt. vacuum level (HSE06) [eV] -0.581
Conduction band minimum vs. vacuum (HSE06) [eV] 0.450

VBM
Property (VBM) Value
Min eff. mass 0.17 m0
Max eff. mass 0.68 m0
DOS eff. mass 0.34 m0
Crystal coordinates [-0.000, -0.000]
Warping parameter -0.004
Barrier height > 35.1 meV
Distance to barrier > 0.0166 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.14 m0
Max eff. mass 4.07 m0
DOS eff. mass 0.75 m0
Crystal coordinates [-0.500, -0.185]
Warping parameter 0.001
Barrier height > 5.5 meV
Distance to barrier > 0.0166 Å-1

ZZrij ux uy uz
Px 2.31 0.00 0.00
Py 0.00 5.73 -0.00
Pz 0.00 -0.00 0.42
ZSeij ux uy uz
Px -1.86 0.00 -0.00
Py -0.00 -2.65 -0.00
Pz -0.00 -0.00 -0.24
ZSeij ux uy uz
Px -0.22 -0.00 -0.13
Py 0.00 -1.54 0.00
Pz 0.21 0.00 -0.09
ZSeij ux uy uz
Px -0.23 0.00 0.13
Py 0.00 -1.54 0.00
Pz -0.21 0.00 -0.09
ZZrij ux uy uz
Px 2.31 -0.00 0.00
Py -0.00 5.73 -0.00
Pz 0.00 -0.00 0.42
ZSeij ux uy uz
Px -1.86 -0.00 -0.00
Py 0.00 -2.65 -0.00
Pz -0.00 -0.00 -0.24
ZSeij ux uy uz
Px -0.22 -0.00 -0.13
Py 0.00 -1.54 0.00
Pz 0.21 0.00 -0.09
ZSeij ux uy uz
Px -0.23 -0.00 0.13
Py -0.00 -1.54 0.00
Pz -0.21 0.00 -0.09

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.82
1 Zr 1.82
2 Se -0.96
3 Se -0.96
4 Se -0.45
5 Se -0.41
6 Se -0.41
7 Se -0.45

AB3/2ZrSe3/1/berry-phases0.png

AB3/2ZrSe3/1/rpa-pol-x.png AB3/2ZrSe3/1/rpa-pol-z.png
AB3/2ZrSe3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 8.527
Interband polarizability (y) [Å] 7.553
Interband polarizability (z) [Å] 0.614
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB3/2ZrSe3/1/ir-pol-x.png AB3/2ZrSe3/1/ir-pol-z.png
AB3/2ZrSe3/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.65
Phonons only (y) 6.35
Phonons only (z) 0.02
Total (phonons + electrons) (x) 10.17
Total (phonons + electrons) (y) 13.90
Total (phonons + electrons) (z) 0.63

Miscellaneous details
Unique ID 2ZrSe3-1
Number of atoms 8
Number of species 2
Formula Zr2Se6
Reduced formula ZrSe3
Stoichiometry AB3
Unit cell area [Å2] 20.681
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrSe3/Zr2Se6-150e33f95933
Old uid Zr2Se6-150e33f95933
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] 6.223
Structure origin original03-18
Band gap [eV] 0.410
gap_dir 0.573
gap_dir_nosoc 0.657
Vacuum level [eV] 5.061
Fermi level [eV] 0.040
minhessianeig -0.000
Dynamically stable Yes
Miscellaneous details
Band gap (HSE06) [eV] 1.031
Direct band gap (HSE06) [eV] 1.471
Valence band maximum wrt. vacuum level (HSE06) [eV] -0.581
Conduction band minimum vs. vacuum (HSE06) [eV] 0.450
Interband polarizability (x) [Å] 8.527
Interband polarizability (y) [Å] 7.553
Interband polarizability (z) [Å] 0.614
Static polarizability (phonons) (x) [Å] 1.645
Static polarizability (phonons + electrons) (x) [Å] 10.173
Static polarizability (phonons) (y) [Å] 6.347
Static polarizability (phonons + electrons) (y) [Å] 13.900
Static polarizability (phonons) (z) [Å] 0.020
Static polarizability (phonons + electrons) (z) [Å] 0.634
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -44.329
ICSD id of parent bulk structure ICSD 652233
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] 0.000
Heat of formation [eV/atom] -1.078