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LaH4Pt2Rh

Alexandria ALEX

Alex-ID: agm007124500 · Space group: P1 (#1)

Basic Information

Formula
LaH4Pt2Rh
Alex-ID
agm007124500
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.09
ų
Cell a
4.5518
Å
Cell b
4.8662
Å
Cell c
5.1306
Å
α angle
110.33
°
β angle
97.04
°
γ angle
113.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH4Pt2Rh
La
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-0.4294
eV/atom
Corrected total energy
-40.8490
eV
Raw total energy
-40.8490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1971
eV
DOS at Fermi level
2.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

LaH6Rh LaPt5 Rh H8Rh3

Computed at

2024-03-15 18:51:05.734821

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: agm007124500).

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 agm007124500
data_agm007124500
_cell_length_a     4.55182
_cell_length_b     4.86621
_cell_length_c     5.13057
_cell_angle_alpha  110.32660
_cell_angle_beta   97.04274
_cell_angle_gamma  113.52835
_cell_volume       93.08518
_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 0.49948 0.54485 0.51362 1.00000
  H1 H 0.60059 0.51660 0.99704 1.00000
  H2 H 0.37538 0.89729 0.26761 1.00000
  H3 H 0.00554 0.07067 0.55988 1.00000
  H4 H 0.91334 0.39673 0.27238 1.00000
  Pt1 Pt 0.00159 0.52793 0.98724 1.00000
  Pt2 Pt 0.26196 0.06733 0.84775 1.00000
  Rh1 Rh 0.72917 0.97861 0.16742 1.00000
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