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Pm2SiPd6

Alexandria ALEX

Alex-ID: agm017201299 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pm2SiPd6
Alex-ID
agm017201299
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
167.46
ų
Cell a
6.1870
Å
Cell b
6.1870
Å
Cell c
6.1870
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SiPd6
Pm
2.00 · 22.2%
Si
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8448
eV/atom
Corrected total energy
-53.6847
eV
Raw total energy
-53.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Pm2SiPd6

Computed at

2024-11-01 07:28:27.929328

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: agm017201299).

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 agm017201299
data_agm017201299
_cell_length_a     6.18699
_cell_length_b     6.18699
_cell_length_c     6.18699
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       167.46493
_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 0.25000 0.25000 0.25000 1.00000
  Pm2 Pm 0.75000 0.75000 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.72974 0.27026 0.72974 1.00000
  Pd2 Pd 0.27026 0.27026 0.72974 1.00000
  Pd3 Pd 0.72974 0.72974 0.27026 1.00000
  Pd4 Pd 0.27026 0.72974 0.72974 1.00000
  Pd5 Pd 0.72974 0.27026 0.27026 1.00000
  Pd6 Pd 0.27026 0.72974 0.27026 1.00000
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