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Zn(BrN)2

Alexandria ALEX

Alex-ID: agm005507438 · Space group: Imma (#74)

Basic Information

Formula
Zn(BrN)2
Alex-ID
agm005507438
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
289.43
ų
Cell a
7.2251
Å
Cell b
7.2251
Å
Cell c
7.2251
Å
α angle
111.65
°
β angle
105.76
°
γ angle
111.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(BrN)2
Zn
2.00 · 20.0%
Br
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
2.1029
eV/atom
Formation energy
1.4789
eV/atom
Corrected total energy
-26.2690
eV
Raw total energy
-26.2690
eV

Electronic Structure

Indirect band gap
0.2054
eV
Direct band gap
0.3181
eV
DOS at Fermi level
0.0305
Total magnetisation
12.1331
μB

Additional Information

Prototype ID

AB2C2_1187_spg74

Decomposition

Zn(BrN)2

Computed at

2023-03-20 11:51:50.732228

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507438).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005507438
data_agm005507438
_cell_length_a     7.22511
_cell_length_b     7.22511
_cell_length_c     7.22511
_cell_angle_alpha  111.64933
_cell_angle_beta   105.75867
_cell_angle_gamma  111.06882
_cell_volume       289.42841
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.75000 0.09523 0.34523 1.00000
  Zn2 Zn 0.25000 0.90477 0.65477 1.00000
  Br1 Br 0.48611 0.73077 0.24466 1.00000
  Br2 Br 0.51389 0.26923 0.75534 1.00000
  Br3 Br 0.98611 0.74145 0.75534 1.00000
  Br4 Br 0.01389 0.25855 0.24466 1.00000
  N1 N 0.55190 0.24702 0.29892 1.00000
  N2 N 0.05190 0.75298 0.30488 1.00000
  N3 N 0.44810 0.75298 0.70108 1.00000
  N4 N 0.94810 0.24702 0.69512 1.00000
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