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Mo3Pt2

Alexandria ALEX

Alex-ID: agm005409182 · Space group: R-3m (#166)

Basic Information

Formula
Mo3Pt2
Alex-ID
agm005409182
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.52
ų
Cell a
11.8830
Å
Cell b
11.8830
Å
Cell c
11.8830
Å
α angle
13.41
°
β angle
13.41
°
γ angle
13.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Pt2
Mo
3.00 · 60.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
-0.0108
eV/atom
Corrected total energy
-44.7232
eV
Raw total energy
-44.7232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

MoPt Mo

Computed at

2023-03-17 18:22:20.243482

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: agm005409182).

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 agm005409182
data_agm005409182
_cell_length_a     11.88299
_cell_length_b     11.88299
_cell_length_c     11.88299
_cell_angle_alpha  13.41037
_cell_angle_beta   13.41037
_cell_angle_gamma  13.41037
_cell_volume       78.51944
_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
  Mo2 Mo 0.79887 0.79887 0.79887 1.00000
  Mo3 Mo 0.20113 0.20113 0.20113 1.00000
  Pt1 Pt 0.60103 0.60103 0.60103 1.00000
  Pt2 Pt 0.39897 0.39897 0.39897 1.00000
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