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Mn2Pt5Rh4

Alexandria ALEX

Alex-ID: agm005669187 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Pt5Rh4
Alex-ID
agm005669187
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.81
ų
Cell a
5.3503
Å
Cell b
5.3503
Å
Cell c
7.2956
Å
α angle
73.14
°
β angle
73.14
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pt5Rh4
Mn
2.00 · 18.2%
Pt
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-77.3928
eV
Raw total energy
-77.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
16.5608
Total magnetisation
5.1442
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

MnPt2Rh MnPt3 Rh

Computed at

2023-06-22 03:52:27.240262

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: agm005669187).

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 agm005669187
data_agm005669187
_cell_length_a     5.35027
_cell_length_b     5.35027
_cell_length_c     7.29558
_cell_angle_alpha  73.13872
_cell_angle_beta   73.13888
_cell_angle_gamma  59.62578
_cell_volume       169.80819
_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 0.20032 0.20032 0.86854 1.00000
  Mn2 Mn 0.79968 0.79968 0.13146 1.00000
  Pt1 Pt 0.70993 0.21853 0.82683 1.00000
  Pt2 Pt 0.29007 0.78147 0.17317 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.21853 0.70993 0.82683 1.00000
  Pt5 Pt 0.78147 0.29007 0.17317 1.00000
  Rh1 Rh 0.34926 0.34926 0.52486 1.00000
  Rh2 Rh 0.65074 0.65074 0.47514 1.00000
  Rh3 Rh 0.72352 0.72352 0.79931 1.00000
  Rh4 Rh 0.27648 0.27648 0.20069 1.00000
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