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MoPdPt4

Alexandria ALEX

Alex-ID: agm083290522 · Space group: P4/mmm (#123)

Basic Information

Formula
MoPdPt4
Alex-ID
agm083290522
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
93.07
ų
Cell a
2.7673
Å
Cell b
2.7673
Å
Cell c
12.1540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPdPt4
Mo
1.00 · 16.7%
Pd
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-41.3611
eV
Raw total energy
-41.3611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.4518
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_2429_spg10

Decomposition

Mo(PdPt)3 MoPdPt6 MoPt2

Computed at

2025-04-15 01:51:15

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: agm083290522).

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 agm083290522
data_agm083290522
_cell_length_a     2.76726
_cell_length_b     2.76726
_cell_length_c     12.15399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       93.07172
_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 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.33328 1.00000
  Pt2 Pt 0.50000 0.50000 0.66672 1.00000
  Pt3 Pt 0.00000 0.00000 0.16010 1.00000
  Pt4 Pt 0.00000 0.00000 0.83990 1.00000
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