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MgBi2Rh

Alexandria ALEX

Alex-ID: agm005678415 · Space group: Fmmm (#69)

Basic Information

Formula
MgBi2Rh
Alex-ID
agm005678415
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
191.06
ų
Cell a
5.9260
Å
Cell b
6.7578
Å
Cell c
5.9260
Å
α angle
113.16
°
β angle
95.92
°
γ angle
113.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBi2Rh
Mg
2.00 · 25.0%
Bi
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
-0.0644
eV/atom
Corrected total energy
-33.9311
eV
Raw total energy
-33.9311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
6.2564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1084_spg140

Decomposition

MgBiRh Bi

Computed at

2023-07-12 06:22:55.098665

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: agm005678415).

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 agm005678415
data_agm005678415
_cell_length_a     5.92597
_cell_length_b     6.75782
_cell_length_c     5.92596
_cell_angle_alpha  113.15648
_cell_angle_beta   95.91830
_cell_angle_gamma  113.15650
_cell_volume       191.06366
_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 0.76974 0.00000 0.23026 1.00000
  Mg2 Mg 0.23026 1.00000 0.76974 1.00000
  Bi1 Bi 0.27478 0.00000 0.27478 1.00000
  Bi2 Bi 0.75000 0.50000 0.25000 1.00000
  Bi3 Bi 0.72522 1.00000 0.72522 1.00000
  Bi4 Bi 0.25000 0.50000 0.75000 1.00000
  Rh1 Rh 0.83468 0.66936 0.83468 1.00000
  Rh2 Rh 0.16532 0.33064 0.16532 1.00000
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