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NiBiH6

Alexandria ALEX

Alex-ID: agm076090784 · Space group: Cm (#8)

Basic Information

Formula
NiBiH6
Alex-ID
agm076090784
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.90
ų
Cell a
4.0818
Å
Cell b
4.6123
Å
Cell c
7.0954
Å
α angle
90.28
°
β angle
100.11
°
γ angle
124.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBiH6
Ni
1.00 · 12.5%
Bi
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
0.0906
eV/atom
Corrected total energy
-28.3783
eV
Raw total energy
-28.3783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1934_spg8

Decomposition

BiH2 BiH9 NiH

Computed at

2025-05-28 22:36:45

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: agm076090784).

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 agm076090784
data_agm076090784
_cell_length_a     4.08184
_cell_length_b     4.61226
_cell_length_c     7.09541
_cell_angle_alpha  90.28145
_cell_angle_beta   100.10855
_cell_angle_gamma  124.18970
_cell_volume       107.89808
_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 0.08947 0.04369 0.01724 1.00000
  Bi1 Bi 0.69747 0.34736 0.84622 1.00000
  H1 H 0.83128 0.91525 0.19383 1.00000
  H2 H 0.25395 0.62638 0.41133 1.00000
  H3 H 0.07233 0.03634 0.25054 1.00000
  H4 H 0.35046 0.67819 0.51754 1.00000
  H5 H 0.65546 0.82684 0.89569 1.00000
  H6 H 0.54959 0.27594 0.11761 1.00000
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