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Fe6IrPt5

Alexandria ALEX

Alex-ID: agm063735010 · Space group: C2/m (#12)

Basic Information

Formula
Fe6IrPt5
Alex-ID
agm063735010
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.32
ų
Cell a
7.1683
Å
Cell b
7.1683
Å
Cell c
4.6216
Å
α angle
88.24
°
β angle
91.76
°
γ angle
135.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6IrPt5
Fe
6.00 · 50.0%
Ir
1.00 · 8.3%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.1774
eV/atom
Corrected total energy
-92.2057
eV
Raw total energy
-92.2057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.3478
Total magnetisation
19.6169
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

FeIr FePt

Computed at

2025-03-11 03:57:36

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: agm063735010).

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 agm063735010
data_agm063735010
_cell_length_a     7.16834
_cell_length_b     7.16834
_cell_length_c     4.62163
_cell_angle_alpha  88.24407
_cell_angle_beta   91.75593
_cell_angle_gamma  135.17439
_cell_volume       167.32186
_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 0.08384 0.41139 0.32715 1.00000
  Fe2 Fe 0.58861 0.91616 0.32715 1.00000
  Fe3 Fe 0.24566 0.24566 0.00000 1.00000
  Fe4 Fe 0.75434 0.75434 0.00000 1.00000
  Fe5 Fe 0.41139 0.08384 0.67285 1.00000
  Fe6 Fe 0.91616 0.58861 0.67285 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.16819 0.83181 0.17421 1.00000
  Pt2 Pt 0.33284 0.66716 0.82887 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.66716 0.33284 0.17113 1.00000
  Pt5 Pt 0.83181 0.16819 0.82579 1.00000
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