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Mn3Pt2Rh3

Alexandria ALEX

Alex-ID: agm009743587 · Space group: Pmmm (#47)

Basic Information

Formula
Mn3Pt2Rh3
Alex-ID
agm009743587
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
114.90
ų
Cell a
3.7139
Å
Cell b
3.9292
Å
Cell c
7.8739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Pt2Rh3
Mn
3.00 · 37.5%
Pt
2.00 · 25.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2054
eV/atom
Corrected total energy
-63.3822
eV
Raw total energy
-63.3822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.2647
Total magnetisation
10.4035
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

MnPt2Rh MnRh

Computed at

2024-03-30 19:42:57

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: agm009743587).

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 agm009743587
data_agm009743587
_cell_length_a     3.71389
_cell_length_b     3.92923
_cell_length_c     7.87393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.90228
_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 0.00000 0.00000 0.73812 1.00000
  Mn2 Mn 0.00000 0.00000 0.26188 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.75240 1.00000
  Pt2 Pt 0.50000 0.50000 0.24760 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
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