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Pa2Fe5Co12

Alexandria ALEX

Alex-ID: agm005681106 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Fe5Co12
Alex-ID
agm005681106
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.52
ų
Cell a
6.2781
Å
Cell b
6.2781
Å
Cell c
6.2781
Å
α angle
82.44
°
β angle
82.44
°
γ angle
82.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Fe5Co12
Pa
2.00 · 10.5%
Fe
5.00 · 26.3%
Co
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.1122
eV/atom
Corrected total energy
-148.9274
eV
Raw total energy
-148.9274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3102
Total magnetisation
25.5052
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

FeCo PaCo3 Co

Computed at

2023-06-23 05:20:30.590297

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: agm005681106).

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 agm005681106
data_agm005681106
_cell_length_a     6.27807
_cell_length_b     6.27807
_cell_length_c     6.27807
_cell_angle_alpha  82.44184
_cell_angle_beta   82.44185
_cell_angle_gamma  82.44184
_cell_volume       241.51556
_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
  Pa1 Pa 0.65716 0.65716 0.65716 1.00000
  Pa2 Pa 0.34284 0.34284 0.34284 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.90257 0.90257 0.90257 1.00000
  Fe5 Fe 0.09743 0.09743 0.09743 1.00000
  Co1 Co 0.29166 0.70834 1.00000 1.00000
  Co2 Co 0.70834 1.00000 0.29166 1.00000
  Co3 Co 0.00000 0.29166 0.70834 1.00000
  Co4 Co 0.70834 0.29166 0.00000 1.00000
  Co5 Co 0.29166 0.00000 0.70834 1.00000
  Co6 Co 1.00000 0.70834 0.29166 1.00000
  Co7 Co 0.34884 0.34884 0.84317 1.00000
  Co8 Co 0.34884 0.84317 0.34884 1.00000
  Co9 Co 0.84317 0.34884 0.34884 1.00000
  Co10 Co 0.65116 0.15683 0.65116 1.00000
  Co11 Co 0.65116 0.65116 0.15683 1.00000
  Co12 Co 0.15683 0.65116 0.65116 1.00000
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