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Ba8Ni2Br

Alexandria ALEX

Alex-ID: agm005995225 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8Ni2Br
Alex-ID
agm005995225
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
592.44
ų
Cell a
6.6776
Å
Cell b
10.1165
Å
Cell c
10.1295
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Ni2Br
Ba
8.00 · 72.7%
Ni
2.00 · 18.2%
Br
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2332
eV/atom
Formation energy
-0.0873
eV/atom
Corrected total energy
-29.5826
eV
Raw total energy
-29.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.6905
Total magnetisation
0.9473
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Ba6Ni Ba2Ni2Br BaBr2

Computed at

2023-09-27 19:08:51

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: agm005995225).

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 agm005995225
data_agm005995225
_cell_length_a     6.67765
_cell_length_b     10.11651
_cell_length_c     10.12953
_cell_angle_alpha  120.03050
_cell_angle_beta   90.00079
_cell_angle_gamma  90.00645
_cell_volume       592.43506
_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
  Ba1 Ba 0.24741 0.66690 0.33347 1.00000
  Ba2 Ba 0.75259 0.33310 0.66650 1.00000
  Ba3 Ba 0.74556 0.82982 0.16705 1.00000
  Ba4 Ba 0.25442 0.16746 0.33720 1.00000
  Ba5 Ba 0.25455 0.66270 0.83006 1.00000
  Ba6 Ba 0.25444 0.17019 0.83293 1.00000
  Ba7 Ba 0.74558 0.83253 0.66277 1.00000
  Ba8 Ba 0.74545 0.33730 0.16994 1.00000
  Ni1 Ni 0.24798 0.33299 0.66644 1.00000
  Ni2 Ni 0.75202 0.66701 0.33355 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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