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Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.012
Heat of formation [eV/atom] -2.322
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.754
Band gap (HSE06) [eV] 4.453
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.632 -0.000 0.000 Yes
2 0.000 3.937 0.000 Yes
3 -0.000 0.000 37.333 No
Lengths [Å] 3.632 3.937 37.333
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 15
Layer group p2_1/m11
Space group number (bulk in AA-stacking) 11
Space group (bulk in AA-stacking) P2_1/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Cl2Nb2O4
Stoichiometry ABC2
Number of atoms 8
Unit cell area [Å2] 14.299
Thickness [Å] 6.707

Cl2Nb2O4 (2ClNbO2-1)
Heat of formation [eV/atom] -2.32
Energy above convex hull [eV/atom] 0.01
Monolayers from C2DB
Nb4O8 (4NbO2-1) -2.42 eV/atom
Nb2O4 (2NbO2-1) -2.38 eV/atom
NbO2 (1NbO2-1) -2.37 eV/atom
NbO2 (1NbO2-2) -2.35 eV/atom
Cl2Nb2O4, (2ClNbO2-1) -2.32 eV/atom
NbO2 (1NbO2-3) -2.20 eV/atom
Cl2Nb2O3 (1Cl2Nb2O3-1) -2.09 eV/atom
Nb2O6 (2NbO3-1) -2.07 eV/atom
Nb2O2Cl4 (2NbOCl2-1) -1.90 eV/atom
Cl2Nb2O2 (2ClNbO-1) -1.86 eV/atom
Nb4O12 (4NbO3-1) -1.83 eV/atom
Nb2O2 (2NbO-1) -1.53 eV/atom
ONb3Cl7 (1ONb3Cl7-1) -1.49 eV/atom
Nb2Cl4O4 (2NbCl2O2-1) -1.40 eV/atom
Nb3Cl8 (1Nb3Cl8-1) -1.35 eV/atom
Nb2O2 (2NbO-2) -1.30 eV/atom
Nb2Cl6 (2NbCl3-1) -1.22 eV/atom
Nb2Cl6 (2NbCl3-2) -1.19 eV/atom
NbCl4 (1NbCl4-1) -1.16 eV/atom
Nb2Cl4 (2NbCl2-1) -1.13 eV/atom
OCl2Nb2 (1OCl2Nb2-1) -1.07 eV/atom
NbCl2 (1NbCl2-1) -1.06 eV/atom
Nb2O2 (2NbO-3) -1.02 eV/atom
NbCl2 (1NbCl2-2) -0.96 eV/atom
NbCl2 (1NbCl2-3) -0.76 eV/atom
Cl2Nb2 (2ClNb-1) -0.17 eV/atom
Cl2Nb2 (2ClNb-2) -0.10 eV/atom
Bulk crystals from OQMD123
Nb2O5 -2.77 eV/atom
Nb8O16 -2.64 eV/atom
Nb3O3 -2.08 eV/atom
Cl20Nb12O8 -1.75 eV/atom
Cl12Nb4O4 -1.73 eV/atom
Cl16Nb6 -1.33 eV/atom
Cl8Nb2 -1.32 eV/atom
Cl28Nb12 -1.31 eV/atom
Cl30Nb6 -1.30 eV/atom
Cl4 0.00 eV/atom
Nb 0.00 eV/atom
O8 0.00 eV/atom
Cl8O16 0.13 eV/atom

ABC2/2ClNbO2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 1.13 -3.98 -0.00
X -0.45 -1.94 -0.00
S -1.93 0.93 -0.00
Y 0.68 2.58 -0.00
kVBM 0.36 -2.22 -0.00
xx yy xy
Band gap [eV] -8.66 14.16 0.00
DCB [eV] xx yy xy
Γ -8.30 11.93 -0.00
X -2.69 5.35 0.00
S -9.96 2.87 0.00
Y 0.81 3.30 -0.00
kCBM -8.30 11.93 -0.00

Cij (N/m) xx yy xy
xx 138.19 32.11 0.00
yy 27.10 120.22 -0.00
xy 0.00 0.00 77.62
Stiffness tensor eigenvalues
Eigenvalue 0 77.62 N/m
Eigenvalue 1 98.37 N/m
Eigenvalue 2 160.04 N/m

Key values [eV]
Band gap (PBE) 2.754
Direct band gap (PBE) 2.821
Valence band maximum wrt. vacuum (PBE) -8.174
Conduction band minimum wrt. vacuum (PBE) -5.421
DOS BZ

Key values [eV]
Band gap (HSE06) 4.453
Direct band gap (HSE06) 4.535
Valence band maximum wrt. vacuum (HSE06) -9.222
Conduction band minimum wrt. vacuum (HSE06) -4.770

VBM
Property (VBM) Value
Min eff. mass 1.80 m0
Max eff. mass 7.93 m0
DOS eff. mass 3.78 m0
Crystal coordinates [0.382, 0.000]
Warping parameter -0.001
Barrier height > 5.2 meV
Distance to barrier > 0.0172 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.54 m0
Max eff. mass 1.04 m0
DOS eff. mass 0.77 m0
Crystal coordinates [0.000, 0.000]
Warping parameter 0.002
Barrier height 12.3 meV
Distance to barrier 0.0121 Å-1

ZNbij ux uy uz
Px 6.76 0.00 0.00
Py 0.00 6.79 0.28
Pz 0.00 0.14 1.07
ZClij ux uy uz
Px -1.78 -0.00 0.00
Py -0.00 -0.42 0.09
Pz 0.00 0.01 -0.32
ZNbij ux uy uz
Px 6.76 0.00 0.00
Py -0.00 6.79 0.28
Pz -0.00 0.14 1.07
ZClij ux uy uz
Px -1.78 -0.00 0.00
Py 0.00 -0.42 0.09
Pz 0.00 0.01 -0.32
ZOij ux uy uz
Px -1.14 -0.00 -0.00
Py 0.00 -5.47 -0.19
Pz -0.00 -0.09 -0.22
ZOij ux uy uz
Px -3.85 -0.00 -0.00
Py -0.00 -0.90 -0.17
Pz -0.00 -0.06 -0.53
ZOij ux uy uz
Px -1.14 -0.00 -0.00
Py 0.00 -5.47 -0.19
Pz -0.00 -0.09 -0.22
ZOij ux uy uz
Px -3.84 -0.00 -0.00
Py 0.00 -0.90 -0.17
Pz 0.00 -0.06 -0.53

Atom No. Chemical symbol Charges [|e|]
0 Nb 2.66
1 O -1.01
2 Cl -0.55
3 O -1.11
4 Nb 2.66
5 O -1.01
6 Cl -0.55
7 O -1.11

ABC2/2ClNbO2/1/rpa-pol-x.png ABC2/2ClNbO2/1/rpa-pol-z.png
ABC2/2ClNbO2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.969
Interband polarizability (y) [Å] 2.515
Interband polarizability (z) [Å] 0.525

ABC2/2ClNbO2/1/ir-pol-x.png ABC2/2ClNbO2/1/ir-pol-z.png
ABC2/2ClNbO2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 18.41
Phonons only (y) 4.64
Phonons only (z) 0.08
Total (phonons + electrons) (x) 21.38
Total (phonons + electrons) (y) 7.16
Total (phonons + electrons) (z) 0.61

Miscellaneous details
Unique ID 2ClNbO2-1
Number of atoms 8
Number of species 3
Formula Cl2Nb2O4
Reduced formula ClNbO2
Stoichiometry ABC2
Unit cell area [Å2] 14.299
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC2/ClNbO2/Cl2Nb2O4-b992b526bd73
Old uid Cl2Nb2O4-223e6a4cbe85
Space group (bulk in AA-stacking) P2_1/m
Space group number (bulk in AA-stacking) 11
Point group 2/m
Inversion symmetry Yes
Layer group number 15
Layer group p2_1/m11
2D Bravais type Rectangular (op)
Thickness [Å] 6.707
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 2.754
Direct band gap (PBE) [eV] 2.821
gap_dir_nosoc 2.834
Vacuum level [eV] 2.690
Fermi level wrt. vacuum (PBE) [eV] -6.798
Valence band maximum wrt. vacuum (PBE) [eV] -8.174
Conduction band minimum wrt. vacuum (PBE) [eV] -5.421
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 4.453
Direct band gap (HSE06) [eV] 4.535
Fermi level wrt. vacuum (HSE) [eV] -6.996
Valence band maximum wrt. vacuum (HSE06) [eV] -9.222
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.770
Interband polarizability (x) [Å] 2.969
Interband polarizability (y) [Å] 2.515
Interband polarizability (z) [Å] 0.525
Static polarizability (phonons) (x) [Å] 18.408
Static polarizability (phonons + electrons) (x) [Å] 21.376
Static polarizability (phonons) (y) [Å] 4.643
Static polarizability (phonons + electrons) (y) [Å] 7.158
Static polarizability (phonons) (z) [Å] 0.082
Static polarizability (phonons + electrons) (z) [Å] 0.606
Energy [eV] -63.292
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] 0.012
Heat of formation [eV/atom] -2.322