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Mo3(PtRh2)2

Alexandria ALEX

Alex-ID: agm005651577 · Space group: P-1 (#2)

Basic Information

Formula
Mo3(PtRh2)2
Alex-ID
agm005651577
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.19
ų
Cell a
5.4858
Å
Cell b
7.4970
Å
Cell c
8.7409
Å
α angle
79.80
°
β angle
51.08
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3(PtRh2)2
Mo
6.00 · 33.3%
Pt
4.00 · 22.2%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-150.5775
eV
Raw total energy
-150.5774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
18.1026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1086_spg2

Decomposition

Mo2PtRh MoRh3 MoPt2

Computed at

2023-06-27 10:57:51.903568

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: agm005651577).

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 agm005651577
data_agm005651577
_cell_length_a     5.48579
_cell_length_b     7.49704
_cell_length_c     8.74088
_cell_angle_alpha  79.80261
_cell_angle_beta   51.07612
_cell_angle_gamma  90.15533
_cell_volume       272.19196
_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 0.93939 0.98019 0.80677 1.00000
  Mo2 Mo 0.64087 0.28012 0.86402 1.00000
  Mo3 Mo 0.06061 0.01981 0.19323 1.00000
  Mo4 Mo 0.35913 0.71988 0.13598 1.00000
  Mo5 Mo 0.23265 0.49641 0.50220 1.00000
  Mo6 Mo 0.76735 0.50359 0.49780 1.00000
  Pt1 Pt 0.49635 0.81674 0.50902 1.00000
  Pt2 Pt 0.08033 0.38040 0.16226 1.00000
  Pt3 Pt 0.50365 0.18326 0.49098 1.00000
  Pt4 Pt 0.91967 0.61960 0.83774 1.00000
  Rh1 Rh 0.42422 0.97744 0.82549 1.00000
  Rh2 Rh 0.15105 0.28567 0.84712 1.00000
  Rh3 Rh 0.57578 0.02256 0.17451 1.00000
  Rh4 Rh 0.84895 0.71433 0.15288 1.00000
  Rh5 Rh 0.99956 0.81614 0.50076 1.00000
  Rh6 Rh 0.57421 0.37767 0.17218 1.00000
  Rh7 Rh 0.00044 0.18386 0.49924 1.00000
  Rh8 Rh 0.42579 0.62233 0.82782 1.00000
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