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Mg(Bi3Rh)2

Alexandria ALEX

Alex-ID: agm097921702 · Space group: P1 (#1)

Basic Information

Formula
Mg(Bi3Rh)2
Alex-ID
agm097921702
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.57
ų
Cell a
4.3244
Å
Cell b
5.6380
Å
Cell c
10.9608
Å
α angle
98.07
°
β angle
89.55
°
γ angle
89.70
°

Composition

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

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-39.7475
eV
Raw total energy
-39.7475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
5.1700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6239_spg8

Decomposition

Bi4Rh MgBiRh Bi

Computed at

2025-04-07 01:58:07

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: agm097921702).

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 agm097921702
data_agm097921702
_cell_length_a     4.32444
_cell_length_b     5.63798
_cell_length_c     10.96083
_cell_angle_alpha  98.07489
_cell_angle_beta   89.55311
_cell_angle_gamma  89.70374
_cell_volume       264.57431
_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
  Mg1 Mg 0.52525 0.46098 0.12124 1.00000
  Bi1 Bi 0.48793 0.90259 0.99460 1.00000
  Bi2 Bi 0.50128 0.37665 0.54154 1.00000
  Bi3 Bi 0.50347 0.05056 0.28880 1.00000
  Bi4 Bi 0.49455 0.95123 0.68406 1.00000
  Bi5 Bi 0.00519 0.67179 0.34481 1.00000
  Bi6 Bi 0.99374 0.46627 0.82669 1.00000
  Rh1 Rh 0.99053 0.96656 0.84467 1.00000
  Rh2 Rh 0.99807 0.65336 0.60359 1.00000
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