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Fe2Pt3Rh4

Alexandria ALEX

Alex-ID: agm005666289 · Space group: P-1 (#2)

Basic Information

Formula
Fe2Pt3Rh4
Alex-ID
agm005666289
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.91
ų
Cell a
4.7361
Å
Cell b
4.7446
Å
Cell c
6.6557
Å
α angle
89.68
°
β angle
90.47
°
γ angle
59.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pt3Rh4
Fe
2.00 · 22.2%
Pt
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.0762
eV/atom
Corrected total energy
-65.2809
eV
Raw total energy
-65.2809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
13.5768
Total magnetisation
6.7395
μB

Additional Information

Prototype ID

A2B3C4_123_spg5

Decomposition

Fe2(PtRh)3 Rh

Computed at

2023-06-27 00:14:25.619230

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: agm005666289).

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 agm005666289
data_agm005666289
_cell_length_a     4.73606
_cell_length_b     4.74458
_cell_length_c     6.65566
_cell_angle_alpha  89.68452
_cell_angle_beta   90.47438
_cell_angle_gamma  59.54910
_cell_volume       128.91498
_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 0.67086 0.33030 0.33276 1.00000
  Fe2 Fe 0.32914 0.66970 0.66724 1.00000
  Pt1 Pt 0.66414 0.00943 0.66200 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.33586 0.99057 0.33800 1.00000
  Rh1 Rh 0.33265 0.33759 0.99979 1.00000
  Rh2 Rh 0.98946 0.34279 0.66265 1.00000
  Rh3 Rh 0.01054 0.65721 0.33735 1.00000
  Rh4 Rh 0.66735 0.66241 0.00021 1.00000
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