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Mo4Pt2Rh3

Alexandria ALEX

Alex-ID: agm005653796 · Space group: C2/m (#12)

Basic Information

Formula
Mo4Pt2Rh3
Alex-ID
agm005653796
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.69
ų
Cell a
3.9187
Å
Cell b
4.8520
Å
Cell c
8.1971
Å
α angle
74.17
°
β angle
76.17
°
γ angle
66.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo4Pt2Rh3
Mo
4.00 · 44.4%
Pt
2.00 · 22.2%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.2219
eV/atom
Corrected total energy
-79.5518
eV
Raw total energy
-79.5518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

Mo2PtRh MoRh3 MoPt2

Computed at

2023-06-27 10:45:53.606779

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: agm005653796).

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 agm005653796
data_agm005653796
_cell_length_a     3.91867
_cell_length_b     4.85197
_cell_length_c     8.19713
_cell_angle_alpha  74.16828
_cell_angle_beta   76.17087
_cell_angle_gamma  66.18262
_cell_volume       135.69460
_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 0.66669 0.55434 0.11230 1.00000
  Mo2 Mo 0.00781 0.32306 0.66132 1.00000
  Mo3 Mo 0.99219 0.67694 0.33868 1.00000
  Mo4 Mo 0.33331 0.44566 0.88770 1.00000
  Pt1 Pt 0.33303 0.11750 0.21644 1.00000
  Pt2 Pt 0.66697 0.88250 0.78356 1.00000
  Rh1 Rh 0.33504 0.77045 0.55947 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.66496 0.22955 0.44053 1.00000
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