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Mn2Pt2Rh

Alexandria ALEX

Alex-ID: agm005407495 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Pt2Rh
Alex-ID
agm005407495
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
74.48
ų
Cell a
5.9241
Å
Cell b
5.9241
Å
Cell c
5.9241
Å
α angle
143.10
°
β angle
143.10
°
γ angle
53.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pt2Rh
Mn
2.00 · 40.0%
Pt
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5632
eV/atom
Formation energy
0.2751
eV/atom
Corrected total energy
-36.4914
eV
Raw total energy
-36.4914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9727
Total magnetisation
1.9522
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mn3Pt5 MnPt2Rh MnRh

Computed at

2023-03-17 17:41:22.467790

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: agm005407495).

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 agm005407495
data_agm005407495
_cell_length_a     5.92406
_cell_length_b     5.92406
_cell_length_c     5.92406
_cell_angle_alpha  143.10048
_cell_angle_beta   143.10048
_cell_angle_gamma  53.17454
_cell_volume       74.48236
_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 0.58966 0.58966 0.00000 1.00000
  Mn2 Mn 0.41034 0.41034 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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