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MoPt6Rh

Alexandria ALEX

Alex-ID: agm069070530 · Space group: I4/mmm (#139)

Basic Information

Formula
MoPt6Rh
Alex-ID
agm069070530
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.32
ų
Cell a
8.3995
Å
Cell b
8.3995
Å
Cell c
8.3995
Å
α angle
152.83
°
β angle
152.83
°
γ angle
38.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPt6Rh
Mo
1.00 · 12.5%
Pt
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.1575
eV/atom
Corrected total energy
-55.9709
eV
Raw total energy
-55.9709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3305
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

MoPt4 Mo(Pt3Rh)2 MoPt8

Computed at

2024-09-14 02:32:21.317815

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: agm069070530).

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 agm069070530
data_agm069070530
_cell_length_a     8.39948
_cell_length_b     8.39948
_cell_length_c     8.39948
_cell_angle_alpha  152.83421
_cell_angle_beta   152.83421
_cell_angle_gamma  38.79631
_cell_volume       123.31759
_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 0.00000 1.00000
  Pt1 Pt 0.25289 0.25289 0.00000 1.00000
  Pt2 Pt 0.38062 0.88062 0.50000 1.00000
  Pt3 Pt 0.88062 0.38062 0.50000 1.00000
  Pt4 Pt 0.61938 0.11938 0.50000 1.00000
  Pt5 Pt 0.74711 0.74711 0.00000 1.00000
  Pt6 Pt 0.11938 0.61938 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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