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FeBiH6

Alexandria ALEX

Alex-ID: agm076190888 · Space group: P1 (#1)

Basic Information

Formula
FeBiH6
Alex-ID
agm076190888
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.97
ų
Cell a
4.3854
Å
Cell b
4.4822
Å
Cell c
5.2918
Å
α angle
82.34
°
β angle
64.23
°
γ angle
61.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBiH6
Fe
1.00 · 12.5%
Bi
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1212
eV/atom
Corrected total energy
-30.8122
eV
Raw total energy
-30.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2220_spg44

Decomposition

BiH2 BiH9 FeH

Computed at

2025-06-26 21:13:46

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: agm076190888).

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 agm076190888
data_agm076190888
_cell_length_a     4.38539
_cell_length_b     4.48218
_cell_length_c     5.29179
_cell_angle_alpha  82.34382
_cell_angle_beta   64.22986
_cell_angle_gamma  61.51101
_cell_volume       81.96633
_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
  Fe1 Fe 0.92810 0.55742 0.77394 1.00000
  Bi1 Bi 0.09936 0.93817 0.97678 1.00000
  H1 H 0.81833 0.89423 0.64305 1.00000
  H2 H 0.60204 0.68326 0.08021 1.00000
  H3 H 0.30216 0.52957 0.51040 1.00000
  H4 H 0.79469 0.52158 0.55754 1.00000
  H5 H 0.84854 0.31451 0.65150 1.00000
  H6 H 0.35679 0.31126 0.55659 1.00000
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