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La2Fe3Pt12Rh

Alexandria ALEX

Alex-ID: agm004495960 · Space group: R-3m (#166)

Basic Information

Formula
La2Fe3Pt12Rh
Alex-ID
agm004495960
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
369.47
ų
Cell a
7.9773
Å
Cell b
7.9773
Å
Cell c
7.9773
Å
α angle
61.30
°
β angle
61.30
°
γ angle
61.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Fe3Pt12Rh
La
2.00 · 11.1%
Fe
3.00 · 16.7%
Pt
12.00 · 66.7%
Rh
1.00 · 5.6%

Energy & Stability

Energy above hull
0.5643
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-115.3653
eV
Raw total energy
-115.3653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5779
Total magnetisation
13.2153
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

FePtRh2 La2Pt7 Fe6Pt5Rh LaPt5

Computed at

2022-06-19 08:19:53.808487

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: agm004495960).

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 agm004495960
data_agm004495960
_cell_length_a     7.97726
_cell_length_b     7.97726
_cell_length_c     7.97726
_cell_angle_alpha  61.30266
_cell_angle_beta   61.30266
_cell_angle_gamma  61.30266
_cell_volume       369.47151
_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
  La1 La 0.61994 0.61994 0.61994 1.00000
  La2 La 0.38006 0.38006 0.38006 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.37157 0.37157 0.88122 1.00000
  Pt2 Pt 0.86911 0.86911 0.38308 1.00000
  Pt3 Pt 0.38308 0.86911 0.86911 1.00000
  Pt4 Pt 0.88122 0.37157 0.37157 1.00000
  Pt5 Pt 0.86911 0.38308 0.86911 1.00000
  Pt6 Pt 0.37157 0.88122 0.37157 1.00000
  Pt7 Pt 0.62843 0.62843 0.11878 1.00000
  Pt8 Pt 0.13089 0.13089 0.61692 1.00000
  Pt9 Pt 0.61692 0.13089 0.13089 1.00000
  Pt10 Pt 0.11878 0.62843 0.62843 1.00000
  Pt11 Pt 0.13089 0.61692 0.13089 1.00000
  Pt12 Pt 0.62843 0.11878 0.62843 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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