Atoms: Mo₂Cl₆

Structure info
Layer group	p-62m
Layer group number	79
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.139
Heat of formation [eV/atom]	-0.780
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.507
Band gap (HSE06) [eV]	0.815

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.590	0.000	0.000	Yes
2	-2.795	4.841	0.000	Yes
3	0.000	0.000	18.104	No

Lengths [Å]	5.590	5.590	18.104
Angles [°]	90.000	90.000	120.000

Convex hull

Mo2Cl6 (2MoCl3-3)
Heat of formation [eV/atom]	-0.78
Energy above convex hull [eV/atom]	0.14

Monolayers from C2DB
Mo2Cl6, (2MoCl3-1)	-0.92 eV/atom
Mo2Cl6, (2MoCl3-2)	-0.89 eV/atom
Mo2Cl6, (2MoCl3-3)	-0.78 eV/atom
Mo2Cl4, (2MoCl2-1)	-0.52 eV/atom
MoCl2, (1MoCl2-1)	-0.52 eV/atom
Cl2Mo2, (2ClMo-1)	-0.45 eV/atom
MoCl2, (1MoCl2-2)	-0.32 eV/atom
MoCl2, (1MoCl2-3)	-0.28 eV/atom
Cl2Mo2, (2ClMo-2)	0.33 eV/atom

Bulk crystals from OQMD123
Cl24Mo12	-1.00 eV/atom
Cl10Mo2	-0.84 eV/atom
Cl4	0.00 eV/atom
Mo	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	67.89	12.39	-0.01
yy	12.81	67.44	-0.00
xy	0.00	-0.00	54.90

Stiffness tensor eigenvalues
Eigenvalue 0	54.90 N/m
Eigenvalue 1	55.06 N/m
Eigenvalue 2	80.27 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-1.70	-1.65	0.00
M	1.17	1.53	-0.28
K	2.08	2.14	0.00
kVBM	-1.70	-1.65	0.00

	xx	yy	xy
Band Gap	-3.89	-3.93	0.00

DCB (eV)	xx	yy	xy
Γ	-5.59	-5.58	0.00
M	-2.11	-2.71	0.60
K	-4.21	-4.22	0.00
kCBM	-5.59	-5.58	0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.53 m0
Max eff. mass	0.55 m0
DOS eff. mass	0.54 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	-0.001
Barrier height	> 41.6 meV
Distance to barrier	> 0.0129 Å-1

Property (CBM)	Value
Min eff. mass	0.45 m0
Max eff. mass	0.45 m0
DOS eff. mass	0.45 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	0.000
Barrier height	> 52.6 meV
Distance to barrier	> 0.0129 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	0.82
KVP: Direct band gap (HSE06) [eV]	0.82
Valence band maximum wrt. vacuum level (HSE06)	-5.27 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.46 eV

Born charges

ZMoij	ux	uy	uz
Px	0.39	0.01	-0.00
Py	-0.01	0.39	0.00
Pz	-0.00	-0.00	0.41

ZClij	ux	uy	uz
Px	0.88	-0.00	-0.37
Py	-0.00	-1.14	-0.00
Pz	-0.09	0.00	-0.14

ZClij	ux	uy	uz
Px	-0.63	-0.88	0.19
Py	-0.88	0.38	-0.32
Pz	0.04	-0.08	-0.14

ZClij	ux	uy	uz
Px	-0.63	0.88	-0.19
Py	0.88	0.38	-0.32
Pz	-0.04	-0.08	-0.14

ZMoij	ux	uy	uz
Px	0.39	-0.01	0.00
Py	0.01	0.39	0.00
Pz	-0.00	-0.00	0.41

ZClij	ux	uy	uz
Px	-0.63	0.88	0.19
Py	0.88	0.38	0.32
Pz	0.04	0.08	-0.14

ZClij	ux	uy	uz
Px	0.88	-0.00	0.37
Py	0.00	-1.14	-0.00
Pz	0.09	0.00	-0.14

ZClij	ux	uy	uz
Px	-0.63	-0.88	-0.19
Py	-0.88	0.38	0.32
Pz	-0.04	0.08	-0.14

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	6.838
Static interband polarizability at (y) [Å]	6.838
Static interband polarizability at (z) [Å]	0.345
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.63
Phonons only (y)	0.63
Phonons only (z)	0.01
Total (phonons + electrons) (x)	7.46
Total (phonons + electrons) (y)	7.46
Total (phonons + electrons) (z)	0.35

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.3	3
Mode 2	92.9	2
Mode 3	160.4	2
Mode 4	166.7	1
Mode 5	170.8	1
Mode 6	177.8	2
Mode 7	196.5	1
Mode 8	252.7	2
Mode 9	284.7	2
Mode 10	297.7	1
Mode 11	321.8	2
Mode 12	328.5	1
Mode 13	338.5	1
Mode 14	358.8	2
Mode 15	390.4	1

Bader charges

#	Chemical symbol	Charges [|e|]
0	Mo	1.42
1	Mo	1.42
2	Cl	-0.47
3	Cl	-0.48
4	Cl	-0.47
5	Cl	-0.47
6	Cl	-0.48
7	Cl	-0.47

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.21	0.21	0.00
y	-0.00	0.00	0.22
z	0.00	0.00	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	-0.27	0.27	0.00
y	-0.00	-0.00	0.27
z	0.00	-0.00	0.00

Shift current

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

Miscellaneous

Miscellaneous details
Unique ID	2MoCl3-3
Number of atoms	8
Number of species	2
Formula	Mo2Cl6
Reduced formula	MoCl3
Stoichiometry	AB3
Unit cell area [Å2]	27.057
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/MoCl3/Mo2Cl6-61d74efeaeeb
Old uid	Mo2Cl6-61d74efeaeeb
Inversion symmetry	No
Layer group	p-62m
Layer group number	79
Structure origin	original03-18
Band gap [eV]	0.507
gap_dir	0.507
gap_dir_nosoc	0.561
Vacuum level [eV]	3.695
Fermi level [eV]	-1.116
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.815

Miscellaneous details
gap_dir_hse	0.815
vbm_hse	-1.575
cbm_hse	-0.760
Static interband polarizability at (x) [Å]	6.838
Static interband polarizability at (y) [Å]	6.838
Static interband polarizability at (z) [Å]	0.345
Static polarizability (phonons) (x) [Å]	0.626
Static polarizability (phonons + electrons) (x) [Å]	7.463
Static polarizability (phonons) (y) [Å]	0.625
Static polarizability (phonons + electrons) (y) [Å]	7.463
Static polarizability (phonons) (z) [Å]	0.009
Static polarizability (phonons + electrons) (z) [Å]	0.354
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-39.351
Magnetic state	NM
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]	0.139
Heat of formation [eV/atom]	-0.780