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La4Ru2Pt

Alexandria ALEX

Alex-ID: agm005994112 · Space group: Cc (#9)

Basic Information

Formula
La4Ru2Pt
Alex-ID
agm005994112
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
364.88
ų
Cell a
7.7844
Å
Cell b
7.8142
Å
Cell c
7.7988
Å
α angle
108.65
°
β angle
108.49
°
γ angle
111.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ru2Pt
La
8.00 · 57.1%
Ru
4.00 · 28.6%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.4874
eV/atom
Corrected total energy
-95.5230
eV
Raw total energy
-95.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0669
eV
DOS at Fermi level
10.6362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

La4RuPt2 La5Ru3 LaRu2

Computed at

2023-10-15 22:12:18

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: agm005994112).

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 agm005994112
data_agm005994112
_cell_length_a     7.78437
_cell_length_b     7.81418
_cell_length_c     7.79885
_cell_angle_alpha  108.64600
_cell_angle_beta   108.48502
_cell_angle_gamma  111.30466
_cell_volume       364.87729
_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 0.13273 0.77574 0.74926 1.00000
  La2 La 0.73795 0.48683 0.87320 1.00000
  La3 La 0.00866 0.38478 0.25904 1.00000
  La4 La 0.61482 0.86359 0.62693 1.00000
  La5 La 0.23382 0.98422 0.37326 1.00000
  La6 La 0.61054 0.86104 0.12686 1.00000
  La7 La 0.13346 0.27646 0.75068 1.00000
  La8 La 0.49963 0.37575 0.24093 1.00000
  Ru1 Ru 0.25353 0.62182 0.11225 1.00000
  Ru2 Ru 0.52893 0.13516 0.90604 1.00000
  Ru3 Ru 0.89121 0.75952 0.38765 1.00000
  Ru4 Ru 0.37287 0.47899 0.59377 1.00000
  Pt1 Pt 0.73947 0.24665 0.49721 1.00000
  Pt2 Pt 0.99238 0.99945 0.00291 1.00000
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