Navigation

HEAS Data Platform · Materials Science Database

BiH6Ir3S

Alexandria ALEX

Alex-ID: agm006759129 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
BiH6Ir3S
Alex-ID
agm006759129
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
117.35
ų
Cell a
4.9098
Å
Cell b
4.9098
Å
Cell c
4.9098
Å
α angle
85.57
°
β angle
85.57
°
γ angle
85.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH6Ir3S
Bi
1.00 · 9.1%
H
6.00 · 54.5%
Ir
3.00 · 27.3%
S
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-54.8507
eV
Raw total energy
-54.1873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2429
eV
DOS at Fermi level
2.4837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_83_spg146

Decomposition

H3S BiH9 Bi3Ir Ir

Computed at

2024-03-15 23:59:58.115915

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: agm006759129).

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 agm006759129
data_agm006759129
_cell_length_a     4.90983
_cell_length_b     4.90983
_cell_length_c     4.90983
_cell_angle_alpha  85.57194
_cell_angle_beta   85.57194
_cell_angle_gamma  85.57194
_cell_volume       117.35036
_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 0.01343 0.01343 0.01343 1.00000
  H1 H 0.99491 0.80359 0.50897 1.00000
  H2 H 0.80359 0.50897 0.99491 1.00000
  H3 H 0.49932 0.76774 0.36234 1.00000
  H4 H 0.76774 0.36234 0.49932 1.00000
  H5 H 0.36234 0.49932 0.76774 1.00000
  H6 H 0.50897 0.99491 0.80359 1.00000
  Ir1 Ir 0.99790 0.47703 0.68141 1.00000
  Ir2 Ir 0.68141 0.99790 0.47703 1.00000
  Ir3 Ir 0.47703 0.68141 0.99790 1.00000
  S1 S 0.32283 0.32283 0.32283 1.00000
Get direct link