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MoPd3

Alexandria ALEX

Alex-ID: agm010195641 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MoPd3
Alex-ID
agm010195641
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
246.16
ų
Cell a
5.5610
Å
Cell b
5.5610
Å
Cell c
9.1914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPd3
Mo
4.00 · 25.0%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-105.2181
eV
Raw total energy
-105.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.2483
Total magnetisation
5.4137
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

MoPd8 MoPd2

Computed at

2025-04-06 13:45:44

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: agm010195641).

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 agm010195641
data_agm010195641
_cell_length_a     5.56096
_cell_length_b     5.56096
_cell_length_c     9.19135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.15550
_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 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.33333 0.66667 0.25000 1.00000
  Mo4 Mo 0.66667 0.33333 0.75000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.16393 0.32787 0.75000 1.00000
  Pd4 Pd 0.16393 0.83607 0.75000 1.00000
  Pd5 Pd 0.32787 0.16393 0.25000 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50000 0.00000 0.50000 1.00000
  Pd8 Pd 0.50000 0.50000 0.00000 1.00000
  Pd9 Pd 0.50000 0.50000 0.50000 1.00000
  Pd10 Pd 0.67213 0.83607 0.75000 1.00000
  Pd11 Pd 0.83607 0.16393 0.25000 1.00000
  Pd12 Pd 0.83607 0.67213 0.25000 1.00000
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