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Ba(BiRh)2

Alexandria ALEX

Alex-ID: agm003389352 · Space group: Fddd (#70)

Basic Information

Formula
Ba(BiRh)2
Alex-ID
agm003389352
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
272.83
ų
Cell a
6.4427
Å
Cell b
6.7559
Å
Cell c
7.8228
Å
α angle
78.69
°
β angle
65.73
°
γ angle
61.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(BiRh)2
Ba
2.00 · 20.0%
Bi
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.4031
eV/atom
Corrected total energy
-52.8066
eV
Raw total energy
-52.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
7.6938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_392_spg70

Decomposition

BaBi2Rh Rh

Computed at

2022-02-11 19:11:19.858540

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: agm003389352).

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 agm003389352
data_agm003389352
_cell_length_a     6.44267
_cell_length_b     6.75592
_cell_length_c     7.82284
_cell_angle_alpha  78.69296
_cell_angle_beta   65.73064
_cell_angle_gamma  61.51487
_cell_volume       272.82865
_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
  Ba1 Ba 0.87464 0.75067 0.25004 1.00000
  Ba2 Ba 0.12535 0.24933 0.74996 1.00000
  Bi1 Bi 0.56591 0.36833 0.24996 1.00000
  Bi2 Bi 0.81646 0.86718 0.75002 1.00000
  Bi3 Bi 0.18354 0.13282 0.24998 1.00000
  Bi4 Bi 0.43409 0.63167 0.75005 1.00000
  Rh1 Rh 0.47688 0.75075 0.04796 1.00000
  Rh2 Rh 0.72754 0.24929 0.54803 1.00000
  Rh3 Rh 0.52311 0.24925 0.95204 1.00000
  Rh4 Rh 0.27245 0.75071 0.45197 1.00000
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