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Fe6PtRh2

Alexandria ALEX

Alex-ID: agm005754401 · Space group: Immm (#71)

Basic Information

Formula
Fe6PtRh2
Alex-ID
agm005754401
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.22
ų
Cell a
2.6388
Å
Cell b
7.3080
Å
Cell c
7.3080
Å
α angle
59.88
°
β angle
79.60
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6PtRh2
Fe
6.00 · 66.7%
Pt
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.1024
eV/atom
Corrected total energy
-70.6456
eV
Raw total energy
-70.6456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.3247
Total magnetisation
17.7684
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Fe3Rh Fe2Rh Fe6Pt5Rh

Computed at

2023-07-07 01:29:42.129166

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: agm005754401).

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 agm005754401
data_agm005754401
_cell_length_a     2.63880
_cell_length_b     7.30801
_cell_length_c     7.30801
_cell_angle_alpha  59.87686
_cell_angle_beta   79.59838
_cell_angle_gamma  79.59836
_cell_volume       119.22240
_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 0.17226 0.49928 0.15621 1.00000
  Fe2 Fe 0.82774 0.50072 0.84379 1.00000
  Fe3 Fe 0.82774 0.84379 0.50072 1.00000
  Fe4 Fe 1.00000 0.17544 0.82456 1.00000
  Fe5 Fe 0.00000 0.82456 0.17544 1.00000
  Fe6 Fe 0.17226 0.15621 0.49928 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.34937 0.15063 0.15063 1.00000
  Rh2 Rh 0.65063 0.84937 0.84937 1.00000
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