2GaCl3-1

Overview: Ga₂Cl₆ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Optical properties

Structure info
Layer group	p-31m
Layer group number	71
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.012
Heat of formation [eV/atom]	-1.090
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	3.830
Band gap (HSE06) [eV]	5.192

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.161	0.000	0.000	Yes
2	-3.081	5.336	0.000	Yes
3	-0.000	0.000	17.753	No

Lengths [Å]	6.161	6.161	17.753
Angles [°]	90.000	90.000	120.000

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	71
Layer group	p-31m
Space group number (bulk in AA-stacking)	162
Space group (bulk in AA-stacking)	P-31m
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Ga₂Cl₆
Stoichiometry	AB₃
Number of atoms	8
Unit cell area [Å²]	32.875
Thickness [Å]	2.751

Ga₂Cl₆ (2GaCl3-1)
Heat of formation [eV/atom]	-1.09
Energy above convex hull [eV/atom]	0.01

Monolayers from C2DB
Ga₂Cl₆, (2GaCl3-1)	-1.09 eV/atom
Ga₂Cl₆ (2GaCl3-2)	-0.93 eV/atom
GaCl₂ (1GaCl2-1)	-0.80 eV/atom
GaCl₂ (1GaCl2-2)	-0.74 eV/atom
GaCl₂ (1GaCl2-3)	-0.62 eV/atom
Cl₂Ga₂ (2ClGa-1)	-0.60 eV/atom
Ga₄ (4Ga-1)	0.16 eV/atom

Bulk crystals from OQMD123
Cl₆Ga₂	-1.10 eV/atom
Cl₁₆Ga₈	-1.03 eV/atom
Cl₄	0.00 eV/atom
Ga₄	0.00 eV/atom

Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB [eV]	xx	yy	xy
Γ	-2.56	-2.63	0.01
M	-2.08	-1.69	-0.45
K	-2.06	-2.16	0.00
k_VBM	-2.08	-1.69	-0.45

	xx	yy	xy
Band gap [eV]	-0.43	-0.18	-0.17

D_CB [eV]	xx	yy	xy
Γ	-5.68	-5.77	0.00
M	-2.52	-1.87	-0.62
K	-3.36	-3.34	-0.00
k_CBM	-2.52	-1.87	-0.62

C_ij (N/m)	xx	yy	xy
xx	33.94	13.12	0.05
yy	13.31	33.40	0.05
xy	0.00	-0.00	21.94

Stiffness tensor eigenvalues
Eigenvalue 0	20.45 N/m
Eigenvalue 1	21.94 N/m
Eigenvalue 2	46.89 N/m

Key values [eV]
Band gap (PBE)	3.830
Direct band gap (PBE)	3.837
Valence band maximum wrt. vacuum (PBE)	-8.001
Conduction band minimum wrt. vacuum (PBE)	-4.171

Key values [eV]
Band gap (HSE06)	5.192
Direct band gap (HSE06)	5.224
Valence band maximum wrt. vacuum (HSE06)	-8.984
Conduction band minimum wrt. vacuum (HSE06)	-3.792

Property (VBM)	Value
Min eff. mass	1.48 m₀
Max eff. mass	3.33 m₀
DOS eff. mass	2.22 m₀
Crystal coordinates	[0.425, 0.150]
Warping parameter	-0.000
Barrier height	> 4.2 meV
Distance to barrier	> 0.0117 Å^-1

Property (CBM)	Value
Min eff. mass	1.98 m₀
Max eff. mass	3.44 m₀
DOS eff. mass	2.61 m₀
Crystal coordinates	[0.500, 0.000]
Warping parameter	0.001
Barrier height	> 6.0 meV
Distance to barrier	> 0.0117 Å^-1

Z^Ga_ij	u_x	u_y	u_z
P_x	3.59	0.00	-0.00
P_y	-0.00	3.59	-0.00
P_z	-0.00	-0.00	0.95

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.71	0.00	0.17
P_y	0.00	-1.68	0.00
P_z	0.11	0.00	-0.32

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.44	-0.42	-0.08
P_y	-0.42	-0.95	0.15
P_z	-0.05	0.09	-0.32

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.44	0.42	-0.08
P_y	0.42	-0.95	-0.15
P_z	-0.05	-0.09	-0.32

Z^Ga_ij	u_x	u_y	u_z
P_x	3.59	0.00	-0.00
P_y	-0.00	3.59	-0.00
P_z	-0.00	-0.00	0.95

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.44	0.42	-0.08
P_y	0.42	-0.95	-0.15
P_z	-0.05	-0.09	-0.32

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.71	0.00	0.17
P_y	0.00	-1.68	0.00
P_z	0.11	0.00	-0.32

Z^Cl_ij	u_x	u_y	u_z
P_x	-1.44	-0.42	-0.08
P_y	-0.42	-0.95	0.15
P_z	-0.05	0.09	-0.32

Atom No.	Chemical symbol	Charges [\|e\|]
0	Ga	1.56
1	Ga	1.56
2	Cl	-0.52
3	Cl	-0.52
4	Cl	-0.52
5	Cl	-0.52
6	Cl	-0.52
7	Cl	-0.52

Properties
Interband polarizability (x) [Å]	1.139
Interband polarizability (y) [Å]	1.139
Interband polarizability (z) [Å]	0.302
Plasma frequency (x) [eV Å^0.5]	0.000
Plasma frequency (y) [eV Å^0.5]	0.000

Static polarizability [Å]
Phonons only (x)	2.61
Phonons only (y)	2.61
Phonons only (z)	0.05
Total (phonons + electrons) (x)	3.75
Total (phonons + electrons) (y)	3.75
Total (phonons + electrons) (z)	0.35

Miscellaneous details
Unique ID	2GaCl3-1
Number of atoms	8
Number of species	2
Formula	Ga₂Cl₆
Reduced formula	GaCl₃
Stoichiometry	AB₃
Unit cell area [Å²]	32.875
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/GaCl3/Ga2Cl6-68439f1fa55d
Old uid	Ga2Cl6-68439f1fa55d
Space group (bulk in AA-stacking)	P-31m
Space group number (bulk in AA-stacking)	162
Point group	-3m
Inversion symmetry	Yes
Layer group number	71
Layer group	p-31m
2D Bravais type	Hexagonal (hp)
Thickness [Å]	2.751
Structure origin	original03-18
Band gap (PBE) [eV]	3.830
Direct band gap (PBE) [eV]	3.837
gap_dir_nosoc	3.840
Vacuum level [eV]	2.828
Fermi level wrt. vacuum (PBE) [eV]	-6.086
Valence band maximum wrt. vacuum (PBE) [eV]	-8.001
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.171

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	5.192
Direct band gap (HSE06) [eV]	5.224
Fermi level wrt. vacuum (HSE) [eV]	-5.523
Valence band maximum wrt. vacuum (HSE06) [eV]	-8.984
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.792
Interband polarizability (x) [Å]	1.139
Interband polarizability (y) [Å]	1.139
Interband polarizability (z) [Å]	0.302
Static polarizability (phonons) (x) [Å]	2.613
Static polarizability (phonons + electrons) (x) [Å]	3.751
Static polarizability (phonons) (y) [Å]	2.613
Static polarizability (phonons + electrons) (y) [Å]	3.752
Static polarizability (phonons) (z) [Å]	0.049
Static polarizability (phonons + electrons) (z) [Å]	0.351
Plasma frequency (x) [eV Å^0.5]	0.000
Plasma frequency (y) [eV Å^0.5]	0.000
Energy [eV]	-25.233
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]	0.012
Heat of formation [eV/atom]	-1.090

Overview: Ga2Cl6

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Deformation potentials

Stiffness tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Effective masses

Electronic properties

Born charges

Bader charges

Optical properties

Optical polarizability

Infrared polarizability

Miscellaneous