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Pm2P3Pd4Au

Alexandria ALEX

Alex-ID: agm004535754 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pm2P3Pd4Au
Alex-ID
agm004535754
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
182.56
ų
Cell a
4.1246
Å
Cell b
4.1246
Å
Cell c
10.7311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2P3Pd4Au
Pm
2.00 · 20.0%
P
3.00 · 30.0%
Pd
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-0.8041
eV/atom
Corrected total energy
-57.8208
eV
Raw total energy
-57.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1282
eV
DOS at Fermi level
6.3424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pm3(PPd)4 Pm(PPd)2 PmP2Pd3 PmAu3

Computed at

2022-06-21 19:52:16.767014

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: agm004535754).

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 agm004535754
data_agm004535754
_cell_length_a     4.12457
_cell_length_b     4.12457
_cell_length_c     10.73108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.55806
_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
  Pm1 Pm 0.50000 0.00000 0.23791 1.00000
  Pm2 Pm 0.00000 0.50000 0.76209 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.87105 1.00000
  P3 P 0.00000 0.50000 0.12895 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.65703 1.00000
  Pd4 Pd 0.00000 0.50000 0.34297 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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