Overview: GaCl₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.415
Heat of formation [eV/atom]	-0.620
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.652	-0.000	0.000	Yes
2	-1.826	3.163	0.000	Yes
3	0.000	0.000	18.253	No

Lengths [Å]	3.652	3.652	18.253
Angles [°]	90.000	90.000	120.000

Crystal structure

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	GaCl2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	11.553
Thickness [Å]	3.253

Stability

Convex hull

GaCl2 (1GaCl2-3)
Heat of formation [eV/atom]	-0.62
Energy above convex hull [eV/atom]	0.42

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-6.03

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	18.29	12.58	0.01
yy	12.16	18.59	0.01
xy	0.00	0.00	6.63

Stiffness tensor eigenvalues
Eigenvalue 0	6.07 N/m
Eigenvalue 1	6.63 N/m
Eigenvalue 2	30.81 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.859

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ga	1.05
1	Cl	-0.52
2	Cl	-0.53

Miscellaneous

Miscellaneous details
Unique ID	1GaCl2-3
Number of atoms	3
Number of species	2
Formula	GaCl2
Reduced formula	GaCl2
Stoichiometry	AB2
Unit cell area [Å2]	11.553
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/GaCl2/GaCl2-c6cdce79fba4
Old uid	GaCl2-c6cdce79fba4
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]	3.253

Miscellaneous details
Structure origin	original03-18
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.060
Fermi level wrt. vacuum (PBE) [eV]	-5.859
minhessianeig	-6.027
Dynamically stable	No
Plasma frequency (x) [eV Å0.5]	4.963
Plasma frequency (y) [eV Å0.5]	4.963
Energy [eV]	-8.333
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]	0.415
Heat of formation [eV/atom]	-0.620