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MnAl3Rh4

Alexandria ALEX

Alex-ID: agm018035477 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnAl3Rh4
Alex-ID
agm018035477
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.50
ų
Cell a
7.3784
Å
Cell b
7.3784
Å
Cell c
7.3784
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl3Rh4
Mn
1.00 · 12.5%
Al
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.9055
eV/atom
Corrected total energy
-57.0558
eV
Raw total energy
-57.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2406
Total magnetisation
4.4507
μB

Additional Information

Prototype ID

AB3C4_1429_spg166

Decomposition

MnAl5Rh6 MnAl2Rh3

Computed at

2024-08-25 02:38:04.122498

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: agm018035477).

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 agm018035477
data_agm018035477
_cell_length_a     7.37841
_cell_length_b     7.37841
_cell_length_c     7.37841
_cell_angle_alpha  33.58646
_cell_angle_beta   33.58646
_cell_angle_gamma  33.58646
_cell_volume       109.49862
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25195 0.25195 0.25195 1.00000
  Al2 Al 0.74805 0.74805 0.74805 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.87328 0.87328 0.87328 1.00000
  Rh2 Rh 0.37726 0.37726 0.37726 1.00000
  Rh3 Rh 0.12672 0.12672 0.12672 1.00000
  Rh4 Rh 0.62274 0.62274 0.62274 1.00000
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