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Mn3PtRh2

Alexandria ALEX

Alex-ID: agm033397284 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3PtRh2
Alex-ID
agm033397284
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.66
ų
Cell a
6.8346
Å
Cell b
6.8346
Å
Cell c
3.0820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3PtRh2
Mn
3.00 · 50.0%
Pt
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.2390
eV/atom
Corrected total energy
-49.7334
eV
Raw total energy
-49.7334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.1557
Total magnetisation
13.1517
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Mn6Pt5Rh MnRh

Computed at

2025-04-13 16:44:13

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: agm033397284).

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 agm033397284
data_agm033397284
_cell_length_a     6.83458
_cell_length_b     6.83458
_cell_length_c     3.08198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.99151
_cell_volume       86.65652
_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 0.33035 0.66965 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.66965 0.33035 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.83402 0.16598 0.00000 1.00000
  Rh2 Rh 0.16598 0.83402 0.00000 1.00000
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