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Mo2Pt7Rh2

Alexandria ALEX

Alex-ID: agm005570092 · Space group: C2/m (#12)

Basic Information

Formula
Mo2Pt7Rh2
Alex-ID
agm005570092
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.11
ų
Cell a
5.2144
Å
Cell b
6.5743
Å
Cell c
5.2144
Å
α angle
97.65
°
β angle
93.11
°
γ angle
97.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Pt7Rh2
Mo
2.00 · 18.2%
Pt
7.00 · 63.6%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-0.0419
eV/atom
Corrected total energy
-79.4419
eV
Raw total energy
-79.4419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
10.7638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_241_spg12

Decomposition

Mo(Pt3Rh)2 Mo(PtRh)4 MoPt2

Computed at

2023-06-04 18:47:11.590086

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: agm005570092).

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 agm005570092
data_agm005570092
_cell_length_a     5.21435
_cell_length_b     6.57426
_cell_length_c     5.21435
_cell_angle_alpha  97.64595
_cell_angle_beta   93.11477
_cell_angle_gamma  97.64595
_cell_volume       175.11337
_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 0.69610 0.50000 0.30390 1.00000
  Mo2 Mo 0.30390 0.50000 0.69610 1.00000
  Pt1 Pt 0.08267 0.79488 0.46961 1.00000
  Pt2 Pt 0.53039 0.20512 0.91733 1.00000
  Pt3 Pt 0.91733 0.20512 0.53039 1.00000
  Pt4 Pt 0.46961 0.79488 0.08267 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
  Pt6 Pt 0.40269 0.16105 0.40269 1.00000
  Pt7 Pt 0.59731 0.83895 0.59731 1.00000
  Rh1 Rh 0.84277 0.57614 0.84277 1.00000
  Rh2 Rh 0.15723 0.42386 0.15723 1.00000
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