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Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
COD id of parent bulk structure COD 1530902
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.705
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.981
Band gap (HSE06) [eV] 1.500
Band gap (G₀W₀) [eV] 1.993
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.410 0.000 0.000 Yes
2 -1.705 2.953 0.000 Yes
3 0.000 0.000 18.416 No
Lengths [Å] 3.410 3.410 18.416
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula ZrCl2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 10.071
Thickness [Å] 3.416

ZrCl2 (1ZrCl2-1)
Heat of formation [eV/atom] -1.71
Energy above convex hull [eV/atom] 0.00
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

AB2/1ZrCl2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 5.21 5.23 0.00
M 0.77 3.53 -2.29
K -0.99 -0.98 0.00
kVBM -0.99 -0.98 0.00
xx yy xy
Band gap [eV] 0.97 4.99 -0.00
DCB [eV] xx yy xy
Γ -0.28 -0.24 -0.00
M -0.11 -2.17 1.69
K -6.18 -6.17 0.00
kCBM -0.02 4.01 0.00

Cij (N/m) xx yy xy
xx 82.91 14.62 0.00
yy 14.55 82.71 0.00
xy 0.00 0.00 68.95
Stiffness tensor eigenvalues
Eigenvalue 0 68.22 N/m
Eigenvalue 1 68.95 N/m
Eigenvalue 2 97.40 N/m

cij [e/Å] xx yy xy
x -0.00 -0.00 -0.02
y -0.01 0.01 -0.00
z -0.00 -0.00 -0.00
cijclamped [e/Å] xx yy xy
x -0.00 -0.00 -0.06
y -0.06 0.06 0.00
z -0.00 -0.00 -0.00

Key values [eV]
Band gap (PBE) 0.981
Direct band gap (PBE) 1.580
Valence band maximum wrt. vacuum (PBE) -4.010
Conduction band minimum wrt. vacuum (PBE) -3.029
DOS BZ

Key values [eV]
Band gap (HSE06) 1.500
Direct band gap (HSE06) 2.157
Valence band maximum wrt. vacuum (HSE06) -4.070
Conduction band minimum wrt. vacuum (HSE06) -2.570

Key values [eV]
Band gap (G₀W₀) 1.993
Direct band gap (G₀W₀) 2.564
Valence band maximum wrt. vacuum (G₀W₀) -4.430
Conduction band minimum wrt. vacuum (G₀W₀) -2.438

VBM
Property (VBM) Value
Min eff. mass 0.43 m0
Max eff. mass 0.43 m0
DOS eff. mass 0.43 m0
Crystal coordinates [0.333, 0.333]
Warping parameter -0.000
Barrier height > 129.9 meV
Distance to barrier > 0.0212 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.75 m0
Max eff. mass 1.35 m0
DOS eff. mass 1.01 m0
Crystal coordinates [0.104, 0.104]
Warping parameter 0.000
Barrier height > 41.2 meV
Distance to barrier > 0.0213 Å-1

ZZrij ux uy uz
Px 1.18 -0.00 0.00
Py 0.00 1.18 0.00
Pz 0.00 0.00 0.35
ZClij ux uy uz
Px -0.59 0.00 -0.00
Py -0.00 -0.59 0.00
Pz 0.00 0.00 -0.17
ZClij ux uy uz
Px -0.59 0.00 0.00
Py -0.00 -0.59 -0.00
Pz -0.00 -0.00 -0.17

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.38
1 Cl -0.69
2 Cl -0.69

AB2/1ZrCl2/1/rpa-pol-x.png AB2/1ZrCl2/1/rpa-pol-z.png
AB2/1ZrCl2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 5.127
Interband polarizability (y) [Å] 5.127
Interband polarizability (z) [Å] 0.356
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1ZrCl2/1/ir-pol-x.png AB2/1ZrCl2/1/ir-pol-z.png
AB2/1ZrCl2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.21
Phonons only (y) 0.22
Phonons only (z) 0.01
Total (phonons + electrons) (x) 5.34
Total (phonons + electrons) (y) 5.34
Total (phonons + electrons) (z) 0.37

AB2/1ZrCl2/1/absx.png
Exciton binding energy (BSE) [eV] 0.91
AB2/1ZrCl2/1/absz.png

AB2/1ZrCl2/1/shg1.png
Element Relations
yyy yyy=-xxy=-yxx=-xyx
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz
AB2/1ZrCl2/1/shg2.png

Shift-current
Element Relations
yyy yyy=-xyx=-yxx=-xxy
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

AB2/1ZrCl2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 195.8 2
Mode 3 258.4 2
Mode 4 265.4 1
Mode 5 355.5 1

Miscellaneous details
Unique ID 1ZrCl2-1
Number of atoms 3
Number of species 2
Formula ZrCl2
Reduced formula ZrCl2
Stoichiometry AB2
Unit cell area [Å2] 10.071
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrCl2/ZrCl2-dc09b7c396eb
Old uid ZrCl2-dc09b7c396eb
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.416
Structure origin original03-18
Band gap (PBE) [eV] 0.981
Direct band gap (PBE) [eV] 1.580
gap_dir_nosoc 1.590
Vacuum level [eV] 3.919
Fermi level wrt. vacuum (PBE) [eV] -3.519
Valence band maximum wrt. vacuum (PBE) [eV] -4.010
Conduction band minimum wrt. vacuum (PBE) [eV] -3.029
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.500
Direct band gap (HSE06) [eV] 2.157
Miscellaneous details
Fermi level wrt. vacuum (HSE) [eV] -3.375
Valence band maximum wrt. vacuum (HSE06) [eV] -4.070
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.570
Band gap (G₀W₀) [eV] 1.993
Direct band gap (G₀W₀) [eV] 2.564
Fermi level wrt. vacuum (G₀W₀) [eV] -3.486
Valence band maximum wrt. vacuum (G₀W₀) [eV] -4.430
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -2.438
E_B 0.909
Interband polarizability (x) [Å] 5.127
Interband polarizability (y) [Å] 5.127
Interband polarizability (z) [Å] 0.356
Static polarizability (phonons) (x) [Å] 0.213
Static polarizability (phonons + electrons) (x) [Å] 5.340
Static polarizability (phonons) (y) [Å] 0.216
Static polarizability (phonons + electrons) (y) [Å] 5.344
Static polarizability (phonons) (z) [Å] 0.010
Static polarizability (phonons + electrons) (z) [Å] 0.367
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -16.088
COD id of parent bulk structure COD 1530902
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] 0.000
Heat of formation [eV/atom] -1.705