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Fe(Co3Pt)2

Alexandria ALEX

Alex-ID: agm005687614 · Space group: Immm (#71)

Basic Information

Formula
Fe(Co3Pt)2
Alex-ID
agm005687614
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.29
ų
Cell a
2.5928
Å
Cell b
6.9057
Å
Cell c
7.3202
Å
α angle
118.14
°
β angle
100.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Co3Pt)2
Fe
1.00 · 11.1%
Co
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-62.6647
eV
Raw total energy
-62.6647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
7.8773
Total magnetisation
13.7802
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Co3Pt Fe5CoPt6 Co

Computed at

2023-07-07 01:41:36.578457

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: agm005687614).

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 agm005687614
data_agm005687614
_cell_length_a     2.59276
_cell_length_b     6.90570
_cell_length_c     7.32018
_cell_angle_alpha  118.14403
_cell_angle_beta   100.03302
_cell_angle_gamma  90.00000
_cell_volume       113.29152
_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 0.50000 0.00000 1.00000
  Co1 Co 0.32899 0.49948 0.65815 1.00000
  Co2 Co 0.67101 0.50052 0.34185 1.00000
  Co3 Co 0.67101 0.84134 0.34185 1.00000
  Co4 Co 0.50000 0.18980 1.00000 1.00000
  Co5 Co 0.50000 0.81020 0.00000 1.00000
  Co6 Co 0.32899 0.15866 0.65815 1.00000
  Pt1 Pt 0.14556 0.14685 0.29369 1.00000
  Pt2 Pt 0.85444 0.85315 0.70631 1.00000
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