Navigation

HEAS Data Platform · Materials Science Database

Fe2CoPt6

Alexandria ALEX

Alex-ID: agm005672440 · Space group: Fmmm (#69)

Basic Information

Formula
Fe2CoPt6
Alex-ID
agm005672440
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
130.59
ų
Cell a
3.8892
Å
Cell b
6.0461
Å
Cell c
6.1792
Å
α angle
84.19
°
β angle
71.66
°
γ angle
71.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoPt6
Fe
2.00 · 22.2%
Co
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.1758
eV/atom
Corrected total energy
-62.1596
eV
Raw total energy
-62.1596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.5666
Total magnetisation
10.0970
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

FePt2 FeCoPt4

Computed at

2023-07-07 00:30:30.735219

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: agm005672440).

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 agm005672440
data_agm005672440
_cell_length_a     3.88920
_cell_length_b     6.04607
_cell_length_c     6.17918
_cell_angle_alpha  84.19205
_cell_angle_beta   71.65718
_cell_angle_gamma  71.23844
_cell_volume       130.58888
_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 0.33932 0.50000 0.82136 1.00000
  Fe2 Fe 0.66068 0.50000 0.17864 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.98891 0.18784 0.83434 1.00000
  Pt2 Pt 0.32326 0.18784 0.16564 1.00000
  Pt3 Pt 0.67674 0.81216 0.83436 1.00000
  Pt4 Pt 0.34118 0.81763 0.50001 1.00000
  Pt5 Pt 0.65882 0.18237 0.49999 1.00000
  Pt6 Pt 0.01109 0.81216 0.16566 1.00000
Get direct link