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Mo2(PdPt)5

Alexandria ALEX

Alex-ID: agm005662879 · Space group: C2/m (#12)

Basic Information

Formula
Mo2(PdPt)5
Alex-ID
agm005662879
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.06
ų
Cell a
3.9326
Å
Cell b
6.2427
Å
Cell c
8.4293
Å
α angle
72.44
°
β angle
76.51
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2(PdPt)5
Mo
2.00 · 16.7%
Pd
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-80.1609
eV
Raw total energy
-80.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
9.5864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Mo(PdPt)3 Mo(Pd3Pt)2 MoPt2

Computed at

2023-06-19 03:11:07.518364

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: agm005662879).

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 agm005662879
data_agm005662879
_cell_length_a     3.93261
_cell_length_b     6.24267
_cell_length_c     8.42932
_cell_angle_alpha  72.44064
_cell_angle_beta   76.51035
_cell_angle_gamma  71.64050
_cell_volume       185.05632
_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 0.91479 0.41567 0.75475 1.00000
  Mo2 Mo 0.08521 0.58433 0.24525 1.00000
  Pd1 Pd 0.83667 0.82504 0.50163 1.00000
  Pd2 Pd 0.25494 0.74352 0.74660 1.00000
  Pd3 Pd 0.74506 0.25648 0.25340 1.00000
  Pd4 Pd 0.16333 0.17496 0.49837 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.33187 0.33692 0.99934 1.00000
  Pt3 Pt 0.42603 0.89859 0.24936 1.00000
  Pt4 Pt 0.57397 0.10141 0.75064 1.00000
  Pt5 Pt 0.66813 0.66308 0.00066 1.00000
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