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Mn4Pt3Rh

Alexandria ALEX

Alex-ID: agm033845079 · Space group: R-3m (#166)

Basic Information

Formula
Mn4Pt3Rh
Alex-ID
agm033845079
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.88
ų
Cell a
7.6120
Å
Cell b
7.6120
Å
Cell c
7.6120
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Pt3Rh
Mn
4.00 · 50.0%
Pt
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-64.6461
eV
Raw total energy
-64.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9764
Total magnetisation
18.3938
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Mn6Pt5Rh MnRh

Computed at

2024-11-10 10:06:24.445481

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: agm033845079).

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 agm033845079
data_agm033845079
_cell_length_a     7.61204
_cell_length_b     7.61204
_cell_length_c     7.61204
_cell_angle_alpha  33.53260
_cell_angle_beta   33.53260
_cell_angle_gamma  33.53260
_cell_volume       119.88189
_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 0.37582 0.37582 0.37582 1.00000
  Mn2 Mn 0.87421 0.87421 0.87421 1.00000
  Mn3 Mn 0.12579 0.12579 0.12579 1.00000
  Mn4 Mn 0.62418 0.62418 0.62418 1.00000
  Pt1 Pt 0.75039 0.75039 0.75039 1.00000
  Pt2 Pt 0.24961 0.24961 0.24961 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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