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Fe(Co2Pt)2

Alexandria ALEX

Alex-ID: agm006027240 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Fe(Co2Pt)2
Alex-ID
agm006027240
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
188.38
ų
Cell a
4.2941
Å
Cell b
6.6234
Å
Cell c
6.6234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Co2Pt)2
Co
8.00 · 57.1%
Fe
2.00 · 14.3%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
0.1546
eV/atom
Corrected total energy
-96.1030
eV
Raw total energy
-96.1030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1606
Total magnetisation
21.2806
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

Co3Pt Fe5CoPt6 Co

Computed at

2023-09-18 16:11:16

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: agm006027240).

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 agm006027240
data_agm006027240
_cell_length_a     4.29410
_cell_length_b     6.62344
_cell_length_c     6.62344
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       188.38195
_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
  Co1 Co 0.00000 0.14065 0.40605 1.00000
  Co2 Co 1.00000 0.85935 0.59395 1.00000
  Co3 Co 0.50000 0.09395 0.64065 1.00000
  Co4 Co 0.50000 0.90605 0.35935 1.00000
  Co5 Co 0.50000 0.35935 0.90605 1.00000
  Co6 Co 0.50000 0.64065 0.09395 1.00000
  Co7 Co 1.00000 0.40605 0.14065 1.00000
  Co8 Co 0.00000 0.59395 0.85935 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.18151 0.81849 1.00000
  Pt2 Pt 1.00000 0.81849 0.18151 1.00000
  Pt3 Pt 0.50000 0.68151 0.68151 1.00000
  Pt4 Pt 0.50000 0.31849 0.31849 1.00000
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