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MoPt3Rh2

Alexandria ALEX

Alex-ID: agm005640159 · Space group: Pnnm (#58)

Basic Information

Formula
MoPt3Rh2
Alex-ID
agm005640159
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
219.99
ų
Cell a
2.7042
Å
Cell b
8.5901
Å
Cell c
9.4703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPt3Rh2
Mo
2.00 · 16.7%
Pt
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5343
eV/atom
Formation energy
0.3009
eV/atom
Corrected total energy
-83.9855
eV
Raw total energy
-83.9855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
11.1364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1581_spg58

Decomposition

Mo(PtRh)4 MoPt2

Computed at

2023-08-22 19:49:03.755227

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: agm005640159).

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 agm005640159
data_agm005640159
_cell_length_a     2.70423
_cell_length_b     8.59007
_cell_length_c     9.47025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.98939
_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 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.97165 0.74660 1.00000
  Pt4 Pt 0.50000 0.02835 0.25340 1.00000
  Pt5 Pt 0.00000 0.47165 0.75340 1.00000
  Pt6 Pt 0.00000 0.52835 0.24660 1.00000
  Rh1 Rh 0.50000 0.75364 0.10295 1.00000
  Rh2 Rh 0.00000 0.25364 0.39705 1.00000
  Rh3 Rh 0.00000 0.74636 0.60295 1.00000
  Rh4 Rh 0.50000 0.24636 0.89705 1.00000
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