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Mo2Pt5Rh4

Alexandria ALEX

Alex-ID: agm005669176 · Space group: P-1 (#2)

Basic Information

Formula
Mo2Pt5Rh4
Alex-ID
agm005669176
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.89
ų
Cell a
2.7658
Å
Cell b
11.1876
Å
Cell c
9.5094
Å
α angle
142.64
°
β angle
105.55
°
γ angle
83.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Pt5Rh4
Mo
2.00 · 18.2%
Pt
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2045
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-81.8933
eV
Raw total energy
-81.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
14.6488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_526_spg12

Decomposition

Mo(PtRh)4 MoRh3 MoPt2

Computed at

2023-06-22 07:49:42.750134

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: agm005669176).

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 agm005669176
data_agm005669176
_cell_length_a     2.76581
_cell_length_b     11.18755
_cell_length_c     9.50942
_cell_angle_alpha  142.63863
_cell_angle_beta   105.55049
_cell_angle_gamma  83.02849
_cell_volume       169.89468
_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
  Mo1 Mo 0.41079 0.58721 0.94306 1.00000
  Mo2 Mo 0.58921 0.41279 0.05694 1.00000
  Pt1 Pt 0.18383 0.76506 0.33597 1.00000
  Pt2 Pt 0.81617 0.23494 0.66404 1.00000
  Pt3 Pt 0.29218 0.36425 0.25909 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.70781 0.63575 0.74091 1.00000
  Rh1 Rh 0.85568 0.71115 0.54481 1.00000
  Rh2 Rh 0.03633 0.93046 0.22520 1.00000
  Rh3 Rh 0.14432 0.28885 0.45519 1.00000
  Rh4 Rh 0.96367 0.06954 0.77480 1.00000
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