Navigation

HEAS Data Platform · Materials Science Database

PmPd3Se4

Alexandria ALEX

Alex-ID: agm006097152 · Space group: Pm-3n (#223)

Basic Information

Formula
PmPd3Se4
Alex-ID
agm006097152
Elements
3
Sites
16
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
354.62
ų
Cell a
7.0782
Å
Cell b
7.0782
Å
Cell c
7.0782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPd3Se4
Se
8.00 · 50.0%
Pd
6.00 · 37.5%
Pm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.7989
eV/atom
Corrected total energy
-81.3655
eV
Raw total energy
-81.3655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_76_spg223

Decomposition

Pd17Se15 Pd3Se2 Pm2Se3

Computed at

2023-10-05 12:09:58.963394

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: agm006097152).

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 agm006097152
data_agm006097152
_cell_length_a     7.07819
_cell_length_b     7.07819
_cell_length_c     7.07819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.62280
_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
  Se1 Se 0.25000 0.25000 0.25000 1.00000
  Se2 Se 0.25000 0.75000 0.25000 1.00000
  Se3 Se 0.25000 0.25000 0.75000 1.00000
  Se4 Se 0.25000 0.75000 0.75000 1.00000
  Se5 Se 0.75000 0.25000 0.25000 1.00000
  Se6 Se 0.75000 0.25000 0.75000 1.00000
  Se7 Se 0.75000 0.75000 0.25000 1.00000
  Se8 Se 0.75000 0.75000 0.75000 1.00000
  Pd1 Pd 0.00000 0.50000 0.25000 1.00000
  Pd2 Pd 0.00000 0.50000 0.75000 1.00000
  Pd3 Pd 0.25000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.25000 0.00000 1.00000
  Pd5 Pd 0.50000 0.75000 0.00000 1.00000
  Pd6 Pd 0.75000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
Get direct link