Overview: GaCl₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.296
Heat of formation [eV/atom]	-0.739
Dynamically stable	No

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.852	-0.000	0.000	Yes
2	-1.926	3.336	0.000	Yes
3	0.000	0.000	17.829	No

Lengths [Å]	3.852	3.852	17.829
Angles [°]	90.000	90.000	120.000

Crystal structure

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	GaCl2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	12.850
Thickness [Å]	2.827

Stability

Convex hull

GaCl2 (1GaCl2-2)
Heat of formation [eV/atom]	-0.74
Energy above convex hull [eV/atom]	0.30

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]

-5.48

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	9.90	11.84	-0.36
yy	11.05	11.02	-0.36
xy	0.00	0.00	1.45

Stiffness tensor eigenvalues
Eigenvalue 0	-0.99 N/m
Eigenvalue 1	1.45 N/m
Eigenvalue 2	21.91 N/m

Basic magnetic properties

Total magnetic moment [μB]	-0.612
Magnetic anisotropy energy, xz [meV/unit cell]	-0.001
Magnetic anisotropy energy, yz [meV/unit cell]	-0.001

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Ga	-0.210	0.001
1	Cl	-0.082	-0.003
2	Cl	-0.082	-0.003

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)	-5.483

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ga	1.10
1	Cl	-0.55
2	Cl	-0.55

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	1.542
Interband polarizability (y) [Å]	1.542
Interband polarizability (z) [Å]	0.316
Plasma frequency (x) [eV Å0.5]	3.841
Plasma frequency (y) [eV Å0.5]	3.841

Miscellaneous

Miscellaneous details
Unique ID	1GaCl2-2
Number of atoms	3
Number of species	2
Formula	GaCl2
Reduced formula	GaCl2
Stoichiometry	AB2
Unit cell area [Å2]	12.850
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/GaCl2/GaCl2-559389355b9a
Old uid	GaCl2-559389355b9a
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]	2.827
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	2.776
Fermi level wrt. vacuum (PBE) [eV]	-5.483
minhessianeig	-5.478
Dynamically stable	No
Interband polarizability (x) [Å]	1.542
Interband polarizability (y) [Å]	1.542
Interband polarizability (z) [Å]	0.316
Plasma frequency (x) [eV Å0.5]	3.841
Plasma frequency (y) [eV Å0.5]	3.841
Energy [eV]	-8.690
Magnetic	Yes
Total magnetic moment [μB]	-0.612
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.001
Magnetic anisotropy energy, yz [meV/unit cell]	-0.001
Energy above convex hull [eV/atom]	0.296
Heat of formation [eV/atom]	-0.739