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NiBi(H4Os)2

Alexandria ALEX

Alex-ID: agm007176602 · Space group: R-3 (#148)

Basic Information

Formula
NiBi(H4Os)2
Alex-ID
agm007176602
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
123.22
ų
Cell a
6.8417
Å
Cell b
6.8417
Å
Cell c
6.8417
Å
α angle
40.77
°
β angle
40.77
°
γ angle
40.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBi(H4Os)2
Ni
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2957
eV/atom
Formation energy
0.2467
eV/atom
Corrected total energy
-55.0818
eV
Raw total energy
-55.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

BiH2 BiH9 Os NiH

Computed at

2024-03-05 22:47:40.504423

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: agm007176602).

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 agm007176602
data_agm007176602
_cell_length_a     6.84170
_cell_length_b     6.84170
_cell_length_c     6.84170
_cell_angle_alpha  40.76714
_cell_angle_beta   40.76714
_cell_angle_gamma  40.76714
_cell_volume       123.22075
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  H1 H 0.75008 0.75008 0.75008 1.00000
  H2 H 0.72627 0.04501 0.37111 1.00000
  H3 H 0.24992 0.24992 0.24992 1.00000
  H4 H 0.37111 0.72627 0.04501 1.00000
  H5 H 0.62889 0.27373 0.95499 1.00000
  H6 H 0.04501 0.37111 0.72627 1.00000
  H7 H 0.95499 0.62889 0.27373 1.00000
  H8 H 0.27373 0.95499 0.62889 1.00000
  Os1 Os 0.66289 0.66289 0.66289 1.00000
  Os2 Os 0.33711 0.33711 0.33711 1.00000
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