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Fe(Co4Pt3)2

Alexandria ALEX

Alex-ID: agm005999834 · Space group: R-3 (#148)

Basic Information

Formula
Fe(Co4Pt3)2
Alex-ID
agm005999834
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
201.47
ų
Cell a
6.6100
Å
Cell b
6.6100
Å
Cell c
6.6100
Å
α angle
59.41
°
β angle
59.41
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Co4Pt3)2
Fe
1.00 · 6.7%
Co
8.00 · 53.3%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
0.0692
eV/atom
Corrected total energy
-100.9426
eV
Raw total energy
-100.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
17.2614
Total magnetisation
19.5122
μB

Additional Information

Prototype ID

AB6C8_84_spg148

Decomposition

Co3Pt Fe2CoPt5 FeCoPt4

Computed at

2023-08-31 03:22:48.344752

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: agm005999834).

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 agm005999834
data_agm005999834
_cell_length_a     6.60999
_cell_length_b     6.61003
_cell_length_c     6.61001
_cell_angle_alpha  59.40920
_cell_angle_beta   59.40952
_cell_angle_gamma  59.40939
_cell_volume       201.47180
_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 0.00000 0.00000 1.00000
  Co1 Co 0.33668 0.87758 0.19544 1.00000
  Co2 Co 0.87759 0.19544 0.33668 1.00000
  Co3 Co 0.19544 0.33668 0.87758 1.00000
  Co4 Co 0.66332 0.12242 0.80456 1.00000
  Co5 Co 0.12241 0.80456 0.66332 1.00000
  Co6 Co 0.80456 0.66332 0.12242 1.00000
  Co7 Co 0.57428 0.57428 0.57428 1.00000
  Co8 Co 0.42572 0.42572 0.42572 1.00000
  Pt1 Pt 0.05616 0.26231 0.54413 1.00000
  Pt2 Pt 0.26231 0.54413 0.05616 1.00000
  Pt3 Pt 0.54413 0.05616 0.26231 1.00000
  Pt4 Pt 0.94384 0.73769 0.45587 1.00000
  Pt5 Pt 0.73769 0.45587 0.94384 1.00000
  Pt6 Pt 0.45587 0.94384 0.73769 1.00000
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