Overview: GaCl₂

Structure info
Layer group	p-4m2
Layer group number	59
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.234
Heat of formation [eV/atom]	-0.801
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	4.330	-0.000	0.000	Yes
2	0.000	4.330	0.000	Yes
3	-0.000	0.000	18.168	No

Lengths [Å]	4.330	4.330	18.168
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	59
Layer group	p-4m2
Space group number (bulk in AA-stacking)	115
Space group (bulk in AA-stacking)	P-4m2
Point group	-42m
Inversion symmetry	No

Structure data
Formula	GaCl2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	18.748
Thickness [Å]	2.287

Stability

Convex hull

GaCl2 (1GaCl2-1)
Heat of formation [eV/atom]	-0.80
Energy above convex hull [eV/atom]	0.23

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]

-16.41

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	-29.49	47.76	-0.00
yy	47.76	-29.49	-0.00
xy	0.00	-0.00	3.85

Stiffness tensor eigenvalues
Eigenvalue 0	-77.25 N/m
Eigenvalue 1	3.85 N/m
Eigenvalue 2	18.27 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)	-5.319

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ga	1.11
1	Cl	-0.55
2	Cl	-0.55

Miscellaneous

Miscellaneous details
Unique ID	1GaCl2-1
Number of atoms	3
Number of species	2
Formula	GaCl2
Reduced formula	GaCl2
Stoichiometry	AB2
Unit cell area [Å2]	18.748
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/GaCl2/GaCl2-b91e80e752f7
Old uid	GaCl2-b91e80e752f7
Space group (bulk in AA-stacking)	P-4m2
Space group number (bulk in AA-stacking)	115
Point group	-42m
Inversion symmetry	No
Layer group number	59
Layer group	p-4m2
2D Bravais type	Square (tp)

Miscellaneous details
Thickness [Å]	2.287
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]	1.841
Fermi level wrt. vacuum (PBE) [eV]	-5.319
minhessianeig	-16.411
Dynamically stable	No
Energy [eV]	-8.876
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]	0.234
Heat of formation [eV/atom]	-0.801