Navigation

HEAS Data Platform · Materials Science Database

Bi6IrRh

Alexandria ALEX

Alex-ID: agm005803231 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Bi6IrRh
Alex-ID
agm005803231
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
469.73
ų
Cell a
8.4798
Å
Cell b
8.4799
Å
Cell c
8.4839
Å
α angle
109.47
°
β angle
109.46
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi6IrRh
Bi
12.00 · 75.0%
Ir
2.00 · 12.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.0934
eV/atom
Corrected total energy
-80.4916
eV
Raw total energy
-80.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1870
eV
DOS at Fermi level
4.3368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Bi4Rh Bi3Ir Bi2Rh

Computed at

2023-07-25 02:13:42.658746

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: agm005803231).

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 agm005803231
data_agm005803231
_cell_length_a     8.47985
_cell_length_b     8.47985
_cell_length_c     8.48386
_cell_angle_alpha  109.46732
_cell_angle_beta   109.46149
_cell_angle_gamma  109.46570
_cell_volume       469.73239
_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 0.15860 0.66392 0.82252 1.00000
  Bi2 Bi 0.84140 0.33608 0.17748 1.00000
  Bi3 Bi 0.84322 0.66304 0.50626 1.00000
  Bi4 Bi 0.15678 0.33696 0.49374 1.00000
  Bi5 Bi 0.82130 0.15830 0.66400 1.00000
  Bi6 Bi 0.17870 0.84170 0.33600 1.00000
  Bi7 Bi 0.50570 0.84270 0.66400 1.00000
  Bi8 Bi 0.49430 0.15730 0.33600 1.00000
  Bi9 Bi 0.66327 0.82132 0.15741 1.00000
  Bi10 Bi 0.33673 0.17868 0.84259 1.00000
  Bi11 Bi 0.66391 0.50586 0.84259 1.00000
  Bi12 Bi 0.33609 0.49414 0.15741 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
Get direct link