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Mg2InBiRh4

Alexandria ALEX

Alex-ID: agm032146839 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg2InBiRh4
Alex-ID
agm032146839
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.69
ų
Cell a
7.8726
Å
Cell b
7.8726
Å
Cell c
7.8726
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InBiRh4
Mg
2.00 · 25.0%
In
1.00 · 12.5%
Bi
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-42.7653
eV
Raw total energy
-42.7653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2986
eV
DOS at Fermi level
3.7807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Mg3BiRh4 MgInRh2 BiRh

Computed at

2024-09-14 01:01:24.839059

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: agm032146839).

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 agm032146839
data_agm032146839
_cell_length_a     7.87259
_cell_length_b     7.87259
_cell_length_c     7.87259
_cell_angle_alpha  33.54267
_cell_angle_beta   33.54267
_cell_angle_gamma  33.54267
_cell_volume       132.69063
_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 0.75357 0.75357 0.75357 1.00000
  Mg2 Mg 0.24643 0.24643 0.24643 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37515 0.37515 0.37515 1.00000
  Rh2 Rh 0.87519 0.87519 0.87519 1.00000
  Rh3 Rh 0.12481 0.12481 0.12481 1.00000
  Rh4 Rh 0.62485 0.62485 0.62485 1.00000
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