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NiBrO2

Alexandria ALEX

Alex-ID: agm002170141 · Space group: P1 (#1)

Basic Information

Formula
NiBrO2
Alex-ID
agm002170141
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
141.81
ų
Cell a
3.3697
Å
Cell b
6.1295
Å
Cell c
7.2382
Å
α angle
77.28
°
β angle
103.37
°
γ angle
91.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBrO2
Ni
2.00 · 25.0%
O
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-37.6228
eV
Raw total energy
-30.4857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0896
eV
DOS at Fermi level
3.5953
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2_865_spg1

Decomposition

Br2O BrO4 NiO

Computed at

2018-05-31 09:37:41

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: agm002170141).

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 agm002170141
data_agm002170141
_cell_length_a     3.36970
_cell_length_b     6.12953
_cell_length_c     7.23816
_cell_angle_alpha  77.28398
_cell_angle_beta   103.37130
_cell_angle_gamma  91.13851
_cell_volume       141.80592
_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 0.35503 0.09640 0.66555 1.00000
  Ni2 Ni 0.14777 0.86856 0.26563 1.00000
  O1 O 0.77104 0.12818 0.49421 1.00000
  O2 O 0.36025 0.76528 0.69739 1.00000
  O3 O 0.68578 0.03732 0.32946 1.00000
  O4 O 0.28103 0.67759 0.54441 1.00000
  Br1 Br 0.58721 0.62506 0.16199 1.00000
  Br2 Br 0.97586 0.17337 0.90291 1.00000
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