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Mo(PdPt)3

Alexandria ALEX

Alex-ID: agm005990296 · Space group: Cmmm (#65)

Basic Information

Formula
Mo(PdPt)3
Alex-ID
agm005990296
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.72
ų
Cell a
5.4968
Å
Cell b
5.4968
Å
Cell c
7.7901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
85.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(PdPt)3
Mo
2.00 · 14.3%
Pd
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-89.2240
eV
Raw total energy
-89.2240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
14.4104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Mo(PdPt)3

Computed at

2023-08-06 08:12:17.287339

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: agm005990296).

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 agm005990296
data_agm005990296
_cell_length_a     5.49678
_cell_length_b     5.49678
_cell_length_c     7.79010
_cell_angle_alpha  90.00035
_cell_angle_beta   90.00035
_cell_angle_gamma  85.71892
_cell_volume       234.71798
_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 0.22348 0.22348 0.99998 1.00000
  Mo2 Mo 0.77652 0.77652 0.00002 1.00000
  Pd1 Pd 0.24601 0.24601 0.50002 1.00000
  Pd2 Pd 0.26451 0.73549 0.50000 1.00000
  Pd3 Pd 0.73549 0.26451 0.50000 1.00000
  Pd4 Pd 0.30857 0.69143 0.00000 1.00000
  Pd5 Pd 0.69143 0.30857 1.00000 1.00000
  Pd6 Pd 0.75399 0.75399 0.49998 1.00000
  Pt1 Pt 0.99999 0.99999 0.75956 1.00000
  Pt2 Pt 0.49999 0.00003 0.23936 1.00000
  Pt3 Pt 0.00003 0.49999 0.23936 1.00000
  Pt4 Pt 0.50001 0.99996 0.76064 1.00000
  Pt5 Pt 0.99996 0.50001 0.76064 1.00000
  Pt6 Pt 0.00001 0.00001 0.24044 1.00000
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