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Mo2Pt3

Alexandria ALEX

Alex-ID: agm005409166 · Space group: P-3m1 (#164)

Basic Information

Formula
Mo2Pt3
Alex-ID
agm005409166
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
88.32
ų
Cell a
4.3032
Å
Cell b
4.3032
Å
Cell c
5.5074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Pt3
Mo
2.00 · 40.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.5802
eV/atom
Formation energy
0.2451
eV/atom
Corrected total energy
-38.7007
eV
Raw total energy
-38.7007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0916
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

MoPt MoPt2

Computed at

2023-03-17 18:09:03.050704

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: agm005409166).

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 agm005409166
data_agm005409166
_cell_length_a     4.30318
_cell_length_b     4.30318
_cell_length_c     5.50744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       88.32024
_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 0.66667 0.33333 0.14583 1.00000
  Mo2 Mo 0.33333 0.66667 0.85417 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.62679 1.00000
  Pt3 Pt 0.33333 0.66667 0.37321 1.00000
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