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Pa(FeP)3

Alexandria ALEX

Alex-ID: agm005402178 · Space group: Pm-3n (#223)

Basic Information

Formula
Pa(FeP)3
Alex-ID
agm005402178
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
222.00
ų
Cell a
6.0551
Å
Cell b
6.0551
Å
Cell c
6.0551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.5455
eV/atom
Formation energy
-0.3133
eV/atom
Corrected total energy
-106.6196
eV
Raw total energy
-106.6196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4095
Total magnetisation
8.9217
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Pa(FeP)2 FeP

Computed at

2022-10-05 22:54:08

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: agm005402178).

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 agm005402178
data_agm005402178
_cell_length_a     6.05509
_cell_length_b     6.05509
_cell_length_c     6.05509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.00399
_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
  P1 P 0.00000 0.25000 0.50000 1.00000
  P2 P 0.00000 0.75000 0.50000 1.00000
  P3 P 0.50000 0.00000 0.75000 1.00000
  P4 P 0.75000 0.50000 0.00000 1.00000
  P5 P 0.50000 0.00000 0.25000 1.00000
  P6 P 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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