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Pa(FeSi)3

Alexandria ALEX

Alex-ID: agm005404070 · Space group: Pm-3n (#223)

Basic Information

Formula
Pa(FeSi)3
Alex-ID
agm005404070
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
239.82
ų
Cell a
6.2129
Å
Cell b
6.2129
Å
Cell c
6.2129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(FeSi)3
Si
6.00 · 42.9%
Pa
2.00 · 14.3%
Fe
6.00 · 42.9%

Energy & Stability

Energy above hull
0.8135
eV/atom
Formation energy
0.1779
eV/atom
Corrected total energy
-99.8209
eV
Raw total energy
-99.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2142
Total magnetisation
10.9428
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Pa(FeSi)2 FeSi

Computed at

2022-10-06 09:23:03

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: agm005404070).

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 agm005404070
data_agm005404070
_cell_length_a     6.21288
_cell_length_b     6.21288
_cell_length_c     6.21288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.81650
_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
  Si1 Si 0.00000 0.25000 0.50000 1.00000
  Si2 Si 0.00000 0.75000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.75000 1.00000
  Si4 Si 0.75000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.00000 0.25000 1.00000
  Si6 Si 0.25000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.25000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.25000 1.00000
  Fe3 Fe 0.50000 0.75000 0.00000 1.00000
  Fe4 Fe 0.75000 0.00000 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.75000 1.00000
  Fe6 Fe 0.50000 0.25000 0.00000 1.00000
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