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BiH8IrRu4

Alexandria ALEX

Alex-ID: agm007018580 · Space group: P1 (#1)

Basic Information

Formula
BiH8IrRu4
Alex-ID
agm007018580
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.44
ų
Cell a
5.6679
Å
Cell b
5.5468
Å
Cell c
5.5974
Å
α angle
97.27
°
β angle
110.56
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH8IrRu4
Bi
1.00 · 7.1%
H
8.00 · 57.1%
Ir
1.00 · 7.1%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.1475
eV/atom
Corrected total energy
-73.6977
eV
Raw total energy
-73.6977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0767
eV
DOS at Fermi level
7.6450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_334_spg1

Decomposition

IrRu5 IrRu3 BiH9 BiH2

Computed at

2024-03-06 00:21:01.449827

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: agm007018580).

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 agm007018580
data_agm007018580
_cell_length_a     5.66787
_cell_length_b     5.54682
_cell_length_c     5.59742
_cell_angle_alpha  97.26591
_cell_angle_beta   110.55715
_cell_angle_gamma  119.99501
_cell_volume       132.43560
_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
  Bi1 Bi 0.40873 0.89004 0.55942 1.00000
  H1 H 0.90246 0.79354 0.17839 1.00000
  H2 H 0.27336 0.39313 0.63401 1.00000
  H3 H 0.96618 0.76590 0.77066 1.00000
  H4 H 0.56592 0.31585 0.91424 1.00000
  H5 H 0.04652 0.29739 0.81832 1.00000
  H6 H 0.75000 0.36436 0.41164 1.00000
  H7 H 0.91738 0.24301 0.22235 1.00000
  H8 H 0.68162 0.72701 0.36931 1.00000
  Ir1 Ir 0.99253 0.05564 0.01609 1.00000
  Ru1 Ru 0.50110 0.06885 0.09364 1.00000
  Ru2 Ru 0.54433 0.47399 0.51403 1.00000
  Ru3 Ru 0.98582 0.55445 0.00128 1.00000
  Ru4 Ru 0.46403 0.55683 0.99662 1.00000
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