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Mn2Pt4Rh3

Alexandria ALEX

Alex-ID: agm005666975 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Pt4Rh3
Alex-ID
agm005666975
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.65
ų
Cell a
3.9164
Å
Cell b
4.7605
Å
Cell c
8.2273
Å
α angle
73.25
°
β angle
90.01
°
γ angle
65.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pt4Rh3
Mn
2.00 · 22.2%
Pt
4.00 · 44.4%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.1854
eV/atom
Corrected total energy
-66.4146
eV
Raw total energy
-66.4146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.8247
Total magnetisation
6.6427
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

MnPt2Rh Rh

Computed at

2023-06-27 10:36:21.590976

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: agm005666975).

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 agm005666975
data_agm005666975
_cell_length_a     3.91637
_cell_length_b     4.76055
_cell_length_c     8.22730
_cell_angle_alpha  73.25402
_cell_angle_beta   90.00998
_cell_angle_gamma  65.72131
_cell_volume       132.65147
_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 0.33342 0.33338 0.77796 1.00000
  Mn2 Mn 0.66658 0.66662 0.22204 1.00000
  Pt1 Pt 0.66587 0.66832 0.89041 1.00000
  Pt2 Pt 0.99861 0.00278 0.33156 1.00000
  Pt3 Pt 0.00139 0.99722 0.66844 1.00000
  Pt4 Pt 0.33413 0.33168 0.10959 1.00000
  Rh1 Rh 0.33434 0.33157 0.45222 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.66566 0.66843 0.54778 1.00000
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