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Mo3Pt2

Alexandria ALEX

Alex-ID: agm005507748 · Space group: Fdd2 (#43)

Basic Information

Formula
Mo3Pt2
Alex-ID
agm005507748
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
158.50
ų
Cell a
8.3439
Å
Cell b
7.2345
Å
Cell c
5.3819
Å
α angle
81.37
°
β angle
59.01
°
γ angle
39.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Pt2
Mo
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.1139
eV/atom
Corrected total energy
-90.4775
eV
Raw total energy
-90.4775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
8.9107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

MoPt Mo

Computed at

2023-03-20 11:15:41.959804

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: agm005507748).

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 agm005507748
data_agm005507748
_cell_length_a     8.34393
_cell_length_b     7.23455
_cell_length_c     5.38191
_cell_angle_alpha  81.37170
_cell_angle_beta   59.00709
_cell_angle_gamma  39.62121
_cell_volume       158.49905
_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 0.45563 0.33940 0.45357 1.00000
  Mo2 Mo 0.75139 0.45357 0.33940 1.00000
  Mo3 Mo 0.91060 0.79437 0.49861 1.00000
  Mo4 Mo 0.79643 0.49861 0.79437 1.00000
  Mo5 Mo 0.04772 0.95228 0.95228 1.00000
  Mo6 Mo 0.29772 0.20228 0.20228 1.00000
  Pt1 Pt 0.54298 0.36383 0.89091 1.00000
  Pt2 Pt 0.20228 0.89091 0.36383 1.00000
  Pt3 Pt 0.88617 0.70702 0.04772 1.00000
  Pt4 Pt 0.35909 0.04772 0.70702 1.00000
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