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Pa4Fe2Co

Alexandria ALEX

Alex-ID: agm005995105 · Space group: Cc (#9)

Basic Information

Formula
Pa4Fe2Co
Alex-ID
agm005995105
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
272.76
ų
Cell a
6.9274
Å
Cell b
7.0708
Å
Cell c
7.1567
Å
α angle
109.45
°
β angle
108.64
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Fe2Co
Pa
8.00 · 57.1%
Co
2.00 · 14.3%
Fe
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.2155
eV/atom
Corrected total energy
-127.1047
eV
Raw total energy
-127.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.3463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Pa2Fe PaFe PaCo

Computed at

2023-09-18 07:36:56

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: agm005995105).

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 agm005995105
data_agm005995105
_cell_length_a     6.92736
_cell_length_b     7.07077
_cell_length_c     7.15665
_cell_angle_alpha  109.45143
_cell_angle_beta   108.64094
_cell_angle_gamma  109.43064
_cell_volume       272.76239
_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 0.13619 0.77792 0.76032 1.00000
  Pa2 Pa 0.72756 0.48084 0.85137 1.00000
  Pa3 Pa 0.01574 0.37901 0.24774 1.00000
  Pa4 Pa 0.62620 0.87945 0.64863 1.00000
  Pa5 Pa 0.22892 0.97183 0.35937 1.00000
  Pa6 Pa 0.61956 0.86247 0.14064 1.00000
  Pa7 Pa 0.12589 0.26759 0.73968 1.00000
  Pa8 Pa 0.51799 0.38127 0.25226 1.00000
  Co1 Co 0.74702 0.24546 0.49190 1.00000
  Co2 Co 0.00513 0.00354 0.00810 1.00000
  Fe1 Fe 0.24315 0.61678 0.11758 1.00000
  Fe2 Fe 0.50507 0.13184 0.87904 1.00000
  Fe3 Fe 0.87557 0.74919 0.38241 1.00000
  Fe4 Fe 0.37602 0.50281 0.62097 1.00000
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