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NiHBrO

Alexandria ALEX

Alex-ID: agm005209976 · Space group: R3m (#160)

Basic Information

Formula
NiHBrO
Alex-ID
agm005209976
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
56.96
ų
Cell a
3.4308
Å
Cell b
3.4309
Å
Cell c
5.9057
Å
α angle
74.37
°
β angle
73.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHBrO
Ni
1.00 · 25.0%
H
1.00 · 25.0%
Br
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.7662
eV/atom
Corrected total energy
-18.7193
eV
Raw total energy
-15.8530
eV

Electronic Structure

Indirect band gap
2.3340
eV
Direct band gap
2.6400
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9997
μB

Additional Information

Prototype ID

ABCD_122_spg160

Decomposition

Ni2H3BrO3 NiBr2

Computed at

2022-08-07 14:05:24.051159

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: agm005209976).

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 agm005209976
data_agm005209976
_cell_length_a     3.43082
_cell_length_b     3.43088
_cell_length_c     5.90570
_cell_angle_alpha  74.37073
_cell_angle_beta   73.11409
_cell_angle_gamma  60.00062
_cell_volume       56.95557
_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
  Ni1 Ni 0.46555 0.67620 0.39271 1.00000
  H1 H 0.68145 0.91865 0.71844 1.00000
  Br1 Br 0.23690 0.42700 0.09920 1.00000
  O1 O 0.74522 0.96625 0.54330 1.00000
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