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Fe5Pt5Rh2

Alexandria ALEX

Alex-ID: agm005644096 · Space group: C2/m (#12)

Basic Information

Formula
Fe5Pt5Rh2
Alex-ID
agm005644096
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.19
ų
Cell a
2.7360
Å
Cell b
7.0826
Å
Cell c
9.2996
Å
α angle
75.41
°
β angle
81.54
°
γ angle
78.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Pt5Rh2
Fe
5.00 · 41.7%
Pt
5.00 · 41.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.1171
eV/atom
Corrected total energy
-88.8619
eV
Raw total energy
-88.8619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.5690
Total magnetisation
16.9158
μB

Additional Information

Prototype ID

A2B5C5_87_spg12

Decomposition

Fe11Pt13 FePtRh2 Fe6Pt5Rh

Computed at

2023-06-18 23:17:07.052227

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: agm005644096).

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 agm005644096
data_agm005644096
_cell_length_a     2.73598
_cell_length_b     7.08265
_cell_length_c     9.29957
_cell_angle_alpha  75.40784
_cell_angle_beta   81.54097
_cell_angle_gamma  78.86354
_cell_volume       170.18804
_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 0.83513 0.83719 0.49255 1.00000
  Fe2 Fe 0.30408 0.64291 0.74892 1.00000
  Fe3 Fe 0.69592 0.35709 0.25108 1.00000
  Fe4 Fe 0.16487 0.16281 0.50745 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.33644 0.32352 0.00361 1.00000
  Pt3 Pt 0.35685 0.02755 0.25875 1.00000
  Pt4 Pt 0.64315 0.97245 0.74125 1.00000
  Pt5 Pt 0.66356 0.67648 0.99639 1.00000
  Rh1 Rh 0.96607 0.32040 0.74746 1.00000
  Rh2 Rh 0.03393 0.67960 0.25254 1.00000
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