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Fe3CoP2

Alexandria ALEX

Alex-ID: agm037722425 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Fe3CoP2
Alex-ID
agm037722425
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
130.38
ų
Cell a
3.5486
Å
Cell b
5.6272
Å
Cell c
6.5293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3CoP2
Fe
6.00 · 50.0%
Co
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5083
eV/atom
Corrected total energy
-92.7626
eV
Raw total energy
-92.7626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.2283
Total magnetisation
8.1830
μB

Additional Information

Prototype ID

AB2C3_161_spg26

Decomposition

Fe3CoP2

Computed at

2024-10-01 22:13:57.117358

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: agm037722425).

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 agm037722425
data_agm037722425
_cell_length_a     3.54857
_cell_length_b     5.62716
_cell_length_c     6.52930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.37946
_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
  Fe1 Fe 0.00000 0.64119 0.18541 1.00000
  Fe2 Fe 0.00000 0.14119 0.81459 1.00000
  Fe3 Fe 0.50000 0.47250 0.91862 1.00000
  Fe4 Fe 0.50000 0.97250 0.08138 1.00000
  Fe5 Fe 0.00000 0.53019 0.58426 1.00000
  Fe6 Fe 0.00000 0.03019 0.41574 1.00000
  Co1 Co 0.50000 0.35550 0.31887 1.00000
  Co2 Co 0.50000 0.85550 0.68113 1.00000
  P1 P 0.50000 0.74358 0.36662 1.00000
  P2 P 0.50000 0.24358 0.63338 1.00000
  P3 P 0.00000 0.25703 0.12878 1.00000
  P4 P 0.00000 0.75703 0.87122 1.00000
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