Overview: Cl₂Ga₂

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.172
Heat of formation [eV/atom]	-0.604
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	2.396
Band gap (HSE06) [eV]	3.220

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.679	0.000	0.000	Yes
2	0.000	5.679	0.000	Yes
3	0.000	0.000	18.168	No

Lengths [Å]	5.679	5.679	18.168
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	64
Layer group	p4/nmm
Space group number (bulk in AA-stacking)	129
Space group (bulk in AA-stacking)	P4/nmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Ga2Cl2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	32.255
Thickness [Å]	1.130

Stability

Convex hull

Cl2Ga2 (2ClGa-1)
Heat of formation [eV/atom]	-0.60
Energy above convex hull [eV/atom]	0.17

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]

-3.95

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	4.43	1.98	0.00
yy	2.98	2.34	0.00
xy	0.00	0.00	5.93

Stiffness tensor eigenvalues
Eigenvalue 0	0.74 N/m
Eigenvalue 1	5.93 N/m
Eigenvalue 2	6.03 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.396
Direct band gap (PBE)	2.542
Valence band maximum wrt. vacuum (PBE)	-4.963
Conduction band minimum wrt. vacuum (PBE)	-2.567

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	3.220
Direct band gap (HSE06)	3.324
Valence band maximum wrt. vacuum (HSE06)	-5.503
Conduction band minimum wrt. vacuum (HSE06)	-2.283

Effective masses

Property (VBM)	Value
Min eff. mass	0.30 m0
Max eff. mass	0.38 m0
DOS eff. mass	0.34 m0
Crystal coordinates	[0.499, 0.499]
Warping parameter	-0.002
Barrier height	> 97.8 meV
Distance to barrier	> 0.0147 Å-1

Property (CBM)	Value
Min eff. mass	0.55 m0
Max eff. mass	1.29 m0
DOS eff. mass	0.84 m0
Crystal coordinates	[0.335, 0.335]
Warping parameter	0.007
Barrier height	> 16.9 meV
Distance to barrier	> 0.0147 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cl	-0.72
1	Cl	-0.72
2	Ga	0.72
3	Ga	0.72

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	1.244
Interband polarizability (y) [Å]	1.244
Interband polarizability (z) [Å]	0.186
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000

Miscellaneous

Miscellaneous details
Unique ID	2ClGa-1
Number of atoms	4
Number of species	2
Formula	Ga2Cl2
Reduced formula	GaCl
Stoichiometry	AB
Unit cell area [Å2]	32.255
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/ClGa/Cl2Ga2-68c9368e1839
Old uid	Cl2Ga2-68c9368e1839
Space group (bulk in AA-stacking)	P4/nmm
Space group number (bulk in AA-stacking)	129
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	64
Layer group	p4/nmm
2D Bravais type	Square (tp)
Thickness [Å]	1.130
Structure origin	original03-18
Band gap (PBE) [eV]	2.396
Direct band gap (PBE) [eV]	2.542
gap_dir_nosoc	2.553
Vacuum level [eV]	1.334

Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV]	-3.765
Valence band maximum wrt. vacuum (PBE) [eV]	-4.963
Conduction band minimum wrt. vacuum (PBE) [eV]	-2.567
minhessianeig	-3.949
Dynamically stable	No
Band gap (HSE06) [eV]	3.220
Direct band gap (HSE06) [eV]	3.324
Fermi level wrt. vacuum (HSE) [eV]	-4.459
Valence band maximum wrt. vacuum (HSE06) [eV]	-5.503
Conduction band minimum wrt. vacuum (HSE06) [eV]	-2.283
Interband polarizability (x) [Å]	1.244
Interband polarizability (y) [Å]	1.244
Interband polarizability (z) [Å]	0.186
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000
Energy [eV]	-11.792
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]	0.172
Heat of formation [eV/atom]	-0.604