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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.742
Heat of formation [eV/atom] -0.585
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.036
Band gap (HSE06) [eV] 0.036
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.186 0.000 0.000 Yes
2 -2.093 3.627 0.000 Yes
3 0.000 0.000 18.856 No
Lengths [Å] 4.186 4.187 18.856
Angles [°] 90.000 90.000 119.988

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Cl2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 15.181
Thickness [Å] 3.647

Cl2Zr2 (2ClZr-4)
Heat of formation [eV/atom] -0.58
Energy above convex hull [eV/atom] 0.74
Monolayers from C2DB
Zr2Cl6 (2ZrCl3-1) -1.74 eV/atom
Zr2Cl6 (2ZrCl3-2) -1.71 eV/atom
ZrCl2 (1ZrCl2-1) -1.71 eV/atom
Zr2Cl4 (2ZrCl2-1) -1.68 eV/atom
ZrCl2 (1ZrCl2-2) -1.60 eV/atom
Zr9Cl16 (1Zr9Cl16-1) -1.48 eV/atom
Zr10Cl16 (2Zr5Cl8-1) -1.46 eV/atom
Cl2Zr2 (2ClZr-1) -1.33 eV/atom
Cl2Zr2 (2ClZr-2) -1.27 eV/atom
ZrCl2 (1ZrCl2-3) -1.24 eV/atom
Cl12Zr13 (1Cl12Zr13-1) -1.14 eV/atom
Cl12Zr14 (2Cl6Zr7-1) -1.03 eV/atom
Cl2Zr2 (2ClZr-3) -0.74 eV/atom
Cl2Zr2, (2ClZr-4) -0.58 eV/atom
Bulk crystals from OQMD123
Cl8Zr2 -1.84 eV/atom
Cl6Zr2 -1.79 eV/atom
Cl2Zr -1.69 eV/atom
Cl2Zr2 -1.31 eV/atom
Cl4 0.00 eV/atom
Zr2 0.00 eV/atom

AB/2ClZr/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.20

Cij (N/m) xx yy xy
xx 52.43 47.72 -0.01
yy 48.28 52.54 0.01
xy 0.01 -0.01 5.26
Stiffness tensor eigenvalues
Eigenvalue 0 4.48 N/m
Eigenvalue 1 5.26 N/m
Eigenvalue 2 100.49 N/m

Key values [eV]
Band gap (PBE) 0.036
Direct band gap (PBE) 0.036
Valence band maximum wrt. vacuum (PBE) -2.443
Conduction band minimum wrt. vacuum (PBE) -2.407
DOS BZ

Key values [eV]
Band gap (HSE06) 0.036
Direct band gap (HSE06) 0.036
Valence band maximum wrt. vacuum (HSE06) -2.278
Conduction band minimum wrt. vacuum (HSE06) -2.241

VBM
Property (VBM) Value
Min eff. mass 0.05 m0
Max eff. mass 0.05 m0
DOS eff. mass 0.05 m0
Crystal coordinates [0.333, 0.333]
Warping parameter -0.000
Barrier height > 227.9 meV
Distance to barrier > 0.023 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.05 m0
Max eff. mass 0.05 m0
DOS eff. mass 0.05 m0
Crystal coordinates [0.333, 0.333]
Warping parameter 0.000
Barrier height > 149.9 meV
Distance to barrier > 0.023 Å-1

Atom No. Chemical symbol Charges [|e|]
0 Cl -0.88
1 Cl -0.88
2 Zr 0.88
3 Zr 0.87

AB/2ClZr/4/berry-phases0.png

AB/2ClZr/4/rpa-pol-x.png AB/2ClZr/4/rpa-pol-z.png
AB/2ClZr/4/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 28.175
Interband polarizability (y) [Å] 28.502
Interband polarizability (z) [Å] 0.392
Plasma frequency (x) [eV Å0.5] 0.258
Plasma frequency (y) [eV Å0.5] 0.535

Miscellaneous details
Unique ID 2ClZr-4
Number of atoms 4
Number of species 2
Formula Cl2Zr2
Reduced formula ClZr
Stoichiometry AB
Unit cell area [Å2] 15.181
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClZr/Cl2Zr2-14bc47f10ec6
Old uid Cl2Zr2-14bc47f10ec6
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.647
Structure origin original03-18
Band gap (PBE) [eV] 0.036
Direct band gap (PBE) [eV] 0.036
gap_dir_nosoc 0.000
Vacuum level [eV] 3.426
Fermi level wrt. vacuum (PBE) [eV] -2.425
Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV] -2.443
Conduction band minimum wrt. vacuum (PBE) [eV] -2.407
minhessianeig -0.201
Dynamically stable No
Band gap (HSE06) [eV] 0.036
Direct band gap (HSE06) [eV] 0.036
Fermi level wrt. vacuum (HSE) [eV] -2.260
Valence band maximum wrt. vacuum (HSE06) [eV] -2.278
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.241
Interband polarizability (x) [Å] 28.175
Interband polarizability (y) [Å] 28.502
Interband polarizability (z) [Å] 0.392
Plasma frequency (x) [eV Å0.5] 0.258
Plasma frequency (y) [eV Å0.5] 0.535
Energy [eV] -20.716
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
topology Z2=1
Energy above convex hull [eV/atom] 0.742
Heat of formation [eV/atom] -0.585