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CsNiHBr6

Alexandria ALEX

Alex-ID: agm007666649 · Space group: P1 (#1)

Basic Information

Formula
CsNiHBr6
Alex-ID
agm007666649
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
347.70
ų
Cell a
5.8561
Å
Cell b
7.8279
Å
Cell c
11.8563
Å
α angle
121.94
°
β angle
124.50
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiHBr6
Cs
1.00 · 11.1%
Ni
1.00 · 11.1%
H
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.5606
eV/atom
Corrected total energy
-24.9627
eV
Raw total energy
-24.9627
eV

Electronic Structure

Indirect band gap
0.5589
eV
Direct band gap
0.5874
eV
DOS at Fermi level
0.0384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsBr3 NiBr2 HBr

Computed at

2024-03-11 04:19:27.753902

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: agm007666649).

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 agm007666649
data_agm007666649
_cell_length_a     5.85607
_cell_length_b     7.82785
_cell_length_c     11.85632
_cell_angle_alpha  121.94260
_cell_angle_beta   124.50338
_cell_angle_gamma  89.00947
_cell_volume       347.70226
_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
  Cs1 Cs 0.01669 0.86761 0.74015 1.00000
  Ni1 Ni 0.55829 0.38613 0.79243 1.00000
  H1 H 0.25778 0.36100 0.16162 1.00000
  Br1 Br 0.38651 0.49754 0.61984 1.00000
  Br2 Br 0.01652 0.70809 0.02635 1.00000
  Br3 Br 0.75750 0.25186 0.95224 1.00000
  Br4 Br 0.55095 0.35014 0.26435 1.00000
  Br5 Br 0.16483 0.04155 0.54403 1.00000
  Br6 Br 0.29084 0.53626 0.89893 1.00000
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