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Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.155
Heat of formation [eV/atom] -2.482
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 3.586
Band gap (HSE06) [eV] 5.760
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.104 -0.000 0.000 Yes
2 0.000 3.247 0.000 Yes
3 0.000 0.000 19.713 No
Lengths [Å] 4.104 3.247 19.713
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 Zr2O6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 13.329
Thickness [Å] 4.713

Zr2O6 (2ZrO3-1)
Heat of formation [eV/atom] -2.48
Energy above convex hull [eV/atom] 0.15
Monolayers from C2DB
ZrO2 (1ZrO2-1) -3.30 eV/atom
Zr4O8 (4ZrO2-1) -3.14 eV/atom
ZrO2 (1ZrO2-2) -3.05 eV/atom
ZrO2 (1ZrO2-3) -2.75 eV/atom
Zr2O6, (2ZrO3-1) -2.48 eV/atom
O2Zr2 (2OZr-1) -2.23 eV/atom
O2Zr2 (2OZr-2) -2.05 eV/atom
O2Zr2 (2OZr-3) -1.95 eV/atom
O2Zr2 (2OZr-4) -1.81 eV/atom
OZr (1OZr-1) -1.69 eV/atom
Bulk crystals from OQMD123
O8Zr4 -3.52 eV/atom
O2Zr6 -1.43 eV/atom
O8 0.00 eV/atom
Zr2 0.00 eV/atom

AB3/2ZrO3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -2.76 7.03 0.00
X 1.34 7.50 0.00
S 0.38 8.35 0.56
Y -2.55 7.13 0.00
kVBM -2.76 7.03 0.00
xx yy xy
Band gap [eV] 2.73 -4.10 0.00
DCB [eV] xx yy xy
Γ -0.09 7.95 -0.00
X -0.83 2.98 -0.00
S 1.64 6.33 -0.11
Y -0.70 -8.90 -0.00
kCBM -0.04 2.94 0.00

Cij (N/m) xx yy xy
xx 124.08 39.68 -0.01
yy 42.79 235.89 0.02
xy -0.00 0.00 106.39
Stiffness tensor eigenvalues
Eigenvalue 0 106.39 N/m
Eigenvalue 1 110.53 N/m
Eigenvalue 2 249.43 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 5.760
Direct band gap (HSE06) [eV] 5.780
Valence band maximum wrt. vacuum level (HSE06) [eV] -4.383
Conduction band minimum vs. vacuum (HSE06) [eV] 1.376

VBM
Property (VBM) Value
Min eff. mass 1.79 m0
Max eff. mass 14.08 m0
DOS eff. mass 5.01 m0
Crystal coordinates [-0.000, -0.059]
Warping parameter -0.001
Barrier height 0.9 meV
Distance to barrier 0.0166 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.85 m0
Max eff. mass 1.17 m0
DOS eff. mass 1.00 m0
Crystal coordinates [-0.466, 0.000]
Warping parameter 0.001
Barrier height 10.6 meV
Distance to barrier 0.00918 Å-1

ZZrij ux uy uz
Px 3.73 0.00 -0.00
Py 0.00 5.92 0.00
Pz 0.00 0.00 1.22
ZOij ux uy uz
Px -2.72 -0.00 0.00
Py -0.00 -2.33 -0.00
Pz 0.00 -0.00 -0.59
ZOij ux uy uz
Px -0.51 0.00 0.07
Py 0.00 -1.79 -0.00
Pz 0.16 -0.00 -0.32
ZOij ux uy uz
Px -0.51 -0.00 -0.07
Py -0.00 -1.79 -0.00
Pz -0.16 -0.00 -0.32
ZZrij ux uy uz
Px 3.73 -0.00 -0.00
Py -0.00 5.92 0.00
Pz 0.00 0.00 1.22
ZOij ux uy uz
Px -2.72 0.00 0.00
Py 0.00 -2.33 -0.00
Pz 0.00 -0.00 -0.59
ZOij ux uy uz
Px -0.51 0.00 0.07
Py 0.00 -1.79 -0.00
Pz 0.16 -0.00 -0.32
ZOij ux uy uz
Px -0.51 -0.00 -0.07
Py -0.00 -1.79 -0.00
Pz -0.16 -0.00 -0.32

Atom No. Chemical symbol Charges [|e|]
0 Zr 2.54
1 Zr 2.54
2 O -1.31
3 O -1.31
4 O -0.59
5 O -0.63
6 O -0.63
7 O -0.59

AB3/2ZrO3/1/rpa-pol-x.png AB3/2ZrO3/1/rpa-pol-z.png
AB3/2ZrO3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.539
Interband polarizability (y) [Å] 2.047
Interband polarizability (z) [Å] 0.370
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB3/2ZrO3/1/ir-pol-x.png AB3/2ZrO3/1/ir-pol-z.png
AB3/2ZrO3/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 2.56
Phonons only (y) 5.26
Phonons only (z) 0.10
Total (phonons + electrons) (x) 4.10
Total (phonons + electrons) (y) 7.30
Total (phonons + electrons) (z) 0.47

AB3/2ZrO3/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 2.8 1
Mode 2 0. 2
Mode 3 102.6 1
Mode 4 130.6 2
Mode 5 189.1 1
Mode 6 210.4 1
Mode 7 351.5 1
Mode 8 353.8 1
Mode 9 356.1 1
Mode 10 401.4 1
Mode 11 406.1 1
Mode 12 418.1 1
Mode 13 436.8 1
Mode 14 444. 1
Mode 15 450.8 2
Mode 16 462.3 1
Mode 17 494.8 1
Mode 18 590. 1
Mode 19 620.6 1
Mode 20 916.7 2

Miscellaneous details
Unique ID 2ZrO3-1
Number of atoms 8
Number of species 2
Formula Zr2O6
Reduced formula ZrO3
Stoichiometry AB3
Unit cell area [Å2] 13.329
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrO3/Zr2O6-04a84154f901
Old uid Zr2O6-04a84154f901
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] 4.713
Structure origin original03-18
Band gap [eV] 3.586
gap_dir 3.709
gap_dir_nosoc 3.712
Vacuum level [eV] 4.641
Fermi level [eV] -1.231
minhessianeig -0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 5.760
Direct band gap (HSE06) [eV] 5.780
Valence band maximum wrt. vacuum level (HSE06) [eV] -4.383
Conduction band minimum vs. vacuum (HSE06) [eV] 1.376
Interband polarizability (x) [Å] 1.539
Interband polarizability (y) [Å] 2.047
Interband polarizability (z) [Å] 0.370
Static polarizability (phonons) (x) [Å] 2.558
Static polarizability (phonons + electrons) (x) [Å] 4.097
Static polarizability (phonons) (y) [Å] 5.257
Static polarizability (phonons + electrons) (y) [Å] 7.304
Static polarizability (phonons) (z) [Å] 0.098
Static polarizability (phonons + electrons) (z) [Å] 0.468
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -65.407
Magnetic No
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] 0.155
Heat of formation [eV/atom] -2.482