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Ca2Bi3Rh4

Alexandria ALEX

Alex-ID: agm005662291 · Space group: Cmce (#64)

Basic Information

Formula
Ca2Bi3Rh4
Alex-ID
agm005662291
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
392.00
ų
Cell a
6.3712
Å
Cell b
7.4048
Å
Cell c
8.8988
Å
α angle
90.00
°
β angle
110.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Bi3Rh4
Ca
4.00 · 22.2%
Bi
6.00 · 33.3%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.3978
eV/atom
Corrected total energy
-97.2659
eV
Raw total energy
-97.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ca4Bi6Rh7 Rh

Computed at

2023-06-26 18:54:22.342714

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: agm005662291).

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 agm005662291
data_agm005662291
_cell_length_a     6.37122
_cell_length_b     7.40481
_cell_length_c     8.89882
_cell_angle_alpha  90.00000
_cell_angle_beta   110.97626
_cell_angle_gamma  90.00000
_cell_volume       392.00342
_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
  Ca1 Ca 0.09815 0.58321 0.19630 1.00000
  Ca2 Ca 0.90185 0.41679 0.80370 1.00000
  Ca3 Ca 0.40185 0.08321 0.80370 1.00000
  Ca4 Ca 0.59815 0.91679 0.19630 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.51146 0.75000 0.52292 1.00000
  Bi4 Bi 0.98854 0.25000 0.47708 1.00000
  Bi5 Bi 0.48854 0.25000 0.47708 1.00000
  Bi6 Bi 0.01146 0.75000 0.52292 1.00000
  Rh1 Rh 0.67683 0.75000 0.85366 1.00000
  Rh2 Rh 0.82317 0.25000 0.14634 1.00000
  Rh3 Rh 0.32317 0.25000 0.14634 1.00000
  Rh4 Rh 0.17683 0.75000 0.85366 1.00000
  Rh5 Rh 0.16682 0.97919 0.33364 1.00000
  Rh6 Rh 0.83318 0.02081 0.66636 1.00000
  Rh7 Rh 0.33318 0.47919 0.66636 1.00000
  Rh8 Rh 0.66682 0.52081 0.33364 1.00000
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