2BaBr-1

Overview: Ba₂Br₂ Crystal structure
Stability

Stiffness tensor

Electronic bands

Optical polarizability

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

Stability
Energy above convex hull [eV/atom]	0.395
Heat of formation [eV/atom]	-1.305
Dynamically stable	No

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	-0.000
Band gap (PBE) [eV]	0.000

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.320	0.000	0.000	Yes
2	0.000	6.320	0.000	Yes
3	-0.000	0.000	19.738	No

Lengths [Å]	6.320	6.320	19.738
Angles [°]	90.000	90.000	90.000

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	Ba₂Br₂
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å²]	39.941
Thickness [Å]	1.539

Ba₂Br₂ (2BaBr-1)
Heat of formation [eV/atom]	-1.31
Energy above convex hull [eV/atom]	0.39

Monolayers from C2DB
BaBr₂ (1BaBr2-1)	-2.21 eV/atom
Ba₂Br₄ (2BaBr2-1)	-2.19 eV/atom
BaBr₂ (1BaBr2-2)	-2.10 eV/atom
BaBr₂ (1BaBr2-3)	-2.02 eV/atom
Ba₂Br₂, (2BaBr-1)	-1.31 eV/atom

Bulk crystals from OQMD123
Ba₄Br₈	-2.27 eV/atom
Ba	0.00 eV/atom
Br₄	0.00 eV/atom

materials/AB/2BaBr/1/phonon_bs.png

Minimum eigenvalue of Hessian [eV/Å²]	-0.28

C_ij (N/m)	xx	yy	xy
xx	9.53	2.27	-0.00
yy	2.27	9.53	-0.00
xy	-0.00	0.00	-1.98

Stiffness tensor eigenvalues
Eigenvalue 0	-1.98 N/m
Eigenvalue 1	7.26 N/m
Eigenvalue 2	11.81 N/m

Properties [eV]
Band gap	0.000
Direct band gap	0.000
Vacuum level shift	-0.000
Fermi level wrt. vacuum	-2.458

materials/AB/2BaBr/1/fermi_surface.png

Atom No.	Chemical symbol	Charges [\|e\|]
0	Br	-1.06
1	Br	-1.06
2	Ba	1.06
3	Ba	1.06

materials/AB/2BaBr/1/rpa-pol-x.png

materials/AB/2BaBr/1/rpa-pol-z.png

materials/AB/2BaBr/1/rpa-pol-y.png

Properties
Interband polarizability (x) [Å]	11.053
Interband polarizability (y) [Å]	11.053
Interband polarizability (z) [Å]	0.440
Plasma frequency (x) [eV Å^0.5]	5.596
Plasma frequency (y) [eV Å^0.5]	5.596

Miscellaneous details
Unique ID	2BaBr-1
Number of atoms	4
Number of species	2
Formula	Ba₂Br₂
Reduced formula	BaBr
Stoichiometry	AB
Unit cell area [Å²]	39.941
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/BaBr/Ba2Br2-11ca7913414e
Old uid	Ba2Br2-11ca7913414e
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]	1.539
Structure origin	original03-18
Band gap [eV]	0.000
Direct band gap [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	1.997
Fermi level wrt. vacuum [eV]	-2.458
Vacuum level shift [eV]	-0.000
Out-of-plane dipole [e Å/unit cell]	-0.000
minhessianeig	-0.282
Dynamically stable	No
Interband polarizability (x) [Å]	11.053
Interband polarizability (y) [Å]	11.053
Interband polarizability (z) [Å]	0.440
Plasma frequency (x) [eV Å^0.5]	5.596
Plasma frequency (y) [eV Å^0.5]	5.596
Energy [eV]	-12.046
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]	0.395
Heat of formation [eV/atom]	-1.305

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