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Mn3GaRh4

Alexandria ALEX

Alex-ID: agm033454403 · Space group: R-3m (#166)

Basic Information

Formula
Mn3GaRh4
Alex-ID
agm033454403
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.40
ų
Cell a
7.4367
Å
Cell b
7.4367
Å
Cell c
7.4367
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3GaRh4
Mn
3.00 · 37.5%
Ga
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-62.7338
eV
Raw total energy
-62.7338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7965
Total magnetisation
12.1704
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

MnGaRh2 MnRh

Computed at

2024-11-15 07:49:35.300899

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: agm033454403).

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 agm033454403
data_agm033454403
_cell_length_a     7.43670
_cell_length_b     7.43670
_cell_length_c     7.43670
_cell_angle_alpha  33.46813
_cell_angle_beta   33.46813
_cell_angle_gamma  33.46813
_cell_volume       111.39578
_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
  Mn1 Mn 0.74979 0.74979 0.74979 1.00000
  Mn2 Mn 0.25021 0.25021 0.25021 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37551 0.37551 0.37551 1.00000
  Rh2 Rh 0.87479 0.87479 0.87479 1.00000
  Rh3 Rh 0.12521 0.12521 0.12521 1.00000
  Rh4 Rh 0.62449 0.62449 0.62449 1.00000
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