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Ac(Bi3Rh)2

Alexandria ALEX

Alex-ID: agm097651289 · Space group: P-1 (#2)

Basic Information

Formula
Ac(Bi3Rh)2
Alex-ID
agm097651289
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
254.20
ų
Cell a
6.2891
Å
Cell b
5.0835
Å
Cell c
8.6327
Å
α angle
98.64
°
β angle
79.32
°
γ angle
73.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Bi3Rh)2
Ac
1.00 · 11.1%
Bi
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.3006
eV/atom
Corrected total energy
-44.8021
eV
Raw total energy
-44.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_49_spg12

Decomposition

AcBi3 Bi2Rh AcBi

Computed at

2025-04-07 06:16:51

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: agm097651289).

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 agm097651289
data_agm097651289
_cell_length_a     6.28911
_cell_length_b     5.08349
_cell_length_c     8.63275
_cell_angle_alpha  98.64376
_cell_angle_beta   79.32250
_cell_angle_gamma  73.66380
_cell_volume       254.20056
_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
  Ac1 Ac 0.83319 0.72225 0.86108 1.00000
  Bi1 Bi 0.37043 0.47178 0.97316 1.00000
  Bi2 Bi 0.23130 0.51443 0.47098 1.00000
  Bi3 Bi 0.78416 0.14395 0.54785 1.00000
  Bi4 Bi 0.43558 0.92992 0.25119 1.00000
  Bi5 Bi 0.29601 0.97272 0.74903 1.00000
  Bi6 Bi 0.88264 0.30048 0.17439 1.00000
  Rh1 Rh 0.02363 0.77529 0.25275 1.00000
  Rh2 Rh 0.64306 0.66918 0.46957 1.00000
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