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Mn4Pt3Rh

Alexandria ALEX

Alex-ID: agm014615494 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Mn4Pt3Rh
Alex-ID
agm014615494
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
119.72
ų
Cell a
3.2441
Å
Cell b
4.2972
Å
Cell c
8.5879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Pt3Rh
Mn
4.00 · 50.0%
Pt
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.2963
eV/atom
Corrected total energy
-64.6639
eV
Raw total energy
-64.6639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
1.7888
Total magnetisation
18.2379
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

Mn6Pt5Rh MnRh

Computed at

2024-09-04 22:11:02.712165

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: agm014615494).

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 agm014615494
data_agm014615494
_cell_length_a     3.24413
_cell_length_b     4.29724
_cell_length_c     8.58793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.72287
_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 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.25321 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.74679 1.00000
  Pt1 Pt 0.00000 0.00000 0.74948 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.25052 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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