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MoPdPt

Alexandria ALEX

Alex-ID: agm005601739 · Space group: Cmcm (#63)

Basic Information

Formula
MoPdPt
Alex-ID
agm005601739
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
93.02
ų
Cell a
3.9809
Å
Cell b
3.9569
Å
Cell c
6.2314
Å
α angle
90.00
°
β angle
108.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPdPt
Mo
2.00 · 33.3%
Pd
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-45.2636
eV
Raw total energy
-45.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.0795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

MoPdPt

Computed at

2023-06-17 20:40:38.504577

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: agm005601739).

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 agm005601739
data_agm005601739
_cell_length_a     3.98088
_cell_length_b     3.95690
_cell_length_c     6.23143
_cell_angle_alpha  90.00000
_cell_angle_beta   108.62781
_cell_angle_gamma  90.00000
_cell_volume       93.01502
_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 0.42135 0.25000 0.84270 1.00000
  Mo2 Mo 0.57865 0.75000 0.15730 1.00000
  Pd1 Pd 0.75231 0.25000 0.50462 1.00000
  Pd2 Pd 0.24769 0.75000 0.49538 1.00000
  Pt1 Pt 0.92314 0.75000 0.84628 1.00000
  Pt2 Pt 0.07686 0.25000 0.15372 1.00000
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