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Bi8Rh3Au2

Alexandria ALEX

Alex-ID: agm005642733 · Space group: Cmmm (#65)

Basic Information

Formula
Bi8Rh3Au2
Alex-ID
agm005642733
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
337.00
ų
Cell a
4.8524
Å
Cell b
9.7434
Å
Cell c
8.6449
Å
α angle
124.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi8Rh3Au2
Bi
8.00 · 61.5%
Rh
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.0821
eV/atom
Corrected total energy
-60.7239
eV
Raw total energy
-60.7239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Bi2Rh BiAu

Computed at

2023-06-16 06:39:35.650671

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: agm005642733).

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 agm005642733
data_agm005642733
_cell_length_a     4.85236
_cell_length_b     9.74339
_cell_length_c     8.64495
_cell_angle_alpha  124.45935
_cell_angle_beta   90.00017
_cell_angle_gamma  89.99999
_cell_volume       337.00118
_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 0.00000 0.61654 0.23267 1.00000
  Bi2 Bi 1.00000 0.38346 0.76733 1.00000
  Bi3 Bi 1.00000 0.11820 0.23485 1.00000
  Bi4 Bi 0.00000 0.88180 0.76515 1.00000
  Bi5 Bi 0.50000 0.63525 0.76631 1.00000
  Bi6 Bi 0.50000 0.13006 0.76698 1.00000
  Bi7 Bi 0.50000 0.86994 0.23302 1.00000
  Bi8 Bi 0.50000 0.36475 0.23369 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.25271 0.99961 1.00000
  Rh3 Rh 1.00000 0.74729 0.00039 1.00000
  Au1 Au 0.50000 0.25387 0.50919 1.00000
  Au2 Au 0.50001 0.74613 0.49081 1.00000
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