Overview: Br₁₂Zr₁₃

Structure info
Layer group	p-31m
Layer group number	71
Structure origin	Americo23_ic

Stability
Energy above convex hull [eV/atom]	0.187
Heat of formation [eV/atom]	-0.810
Dynamically stable	Unknown

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	-5.177	-2.988	0.000	Yes
2	-0.000	5.977	0.000	Yes
3	0.000	0.000	31.394	No

Lengths [Å]	5.977	5.977	31.394
Angles [°]	90.000	90.000	119.993

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	71
Layer group	p-31m
Space group number (bulk in AA-stacking)	162
Space group (bulk in AA-stacking)	P-31m
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Br12Zr13
Stoichiometry	A12B13
Number of atoms	25
Unit cell area [Å2]	30.944
Thickness [Å]	16.514

Stability

Convex hull

Br12Zr13 (1Br12Zr13-1)
Heat of formation [eV/atom]	-0.81
Energy above convex hull [eV/atom]	0.19

Monolayers from C2DB
Zr2Br6 (2ZrBr3-1)	-1.36 eV/atom
Zr2Br4 (2ZrBr2-1)	-1.34 eV/atom
ZrBr2 (1ZrBr2-1)	-1.34 eV/atom
Zr2Br6 (2ZrBr3-2)	-1.33 eV/atom
ZrBr2 (1ZrBr2-2)	-1.23 eV/atom
Br2Zr2 (2BrZr-1)	-1.04 eV/atom
Br2Zr2 (2BrZr-2)	-0.97 eV/atom
Br16Zr18 (2Br8Zr9-1)	-0.88 eV/atom
ZrBr2 (1ZrBr2-3)	-0.88 eV/atom
Br12Zr13, (1Br12Zr13-1)	-0.81 eV/atom
Br2Zr2 (2BrZr-3)	-0.58 eV/atom
Br2Zr2 (2BrZr-4)	-0.34 eV/atom

Bulk crystals from OQMD123
Br6Zr2	-1.44 eV/atom
Br2Zr2	-1.02 eV/atom
Br4	0.00 eV/atom
Zr2	0.00 eV/atom

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	199.18	91.36	0.87
yy	91.07	198.18	0.90
xy	-0.06	0.02	106.22

Stiffness tensor eigenvalues
Eigenvalue 0	106.21 N/m
Eigenvalue 1	107.46 N/m
Eigenvalue 2	289.90 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)	-4.098

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	0.50
1	Zr	0.70
2	Br	-0.64
3	Br	-0.75
4	Zr	0.70
5	Zr	0.50
6	Br	-0.75
7	Br	-0.63
8	Zr	0.43
9	Zr	0.70
10	Br	-0.64
11	Br	-0.75
12	Zr	0.70
13	Zr	0.43
14	Br	-0.75
15	Br	-0.64
16	Zr	0.41
17	Zr	0.70
18	Br	-0.65
19	Br	-0.75
20	Zr	0.70
21	Zr	0.41
22	Br	-0.75
23	Br	-0.65
24	Zr	1.47

Miscellaneous

Miscellaneous details
Unique ID	1Br12Zr13-1
Number of atoms	25
Number of species	2
Formula	Br12Zr13
Reduced formula	Br12Zr13
Stoichiometry	A12B13
Unit cell area [Å2]	30.944
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A12B13/Br12Zr13/Br12Zr13-c58aeb810b32
Old uid	Br12Zr13-e1b9799ac2d8
Space group (bulk in AA-stacking)	P-31m
Space group number (bulk in AA-stacking)	162
Point group	-3m
Inversion symmetry	Yes
Layer group number	71
Layer group	p-31m
2D Bravais type	Hexagonal (hp)

Miscellaneous details
Thickness [Å]	16.514
Structure origin	Americo23_ic
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	7.377
Fermi level wrt. vacuum (PBE) [eV]	-4.098
Dynamically stable	Unknown
Energy [eV]	-135.506
Magnetic	No
Total magnetic moment [μB]	0.000
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]	0.187
Heat of formation [eV/atom]	-0.810