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LaH8PdRh2

Alexandria ALEX

Alex-ID: agm007270459 · Space group: P-3 (#147)

Basic Information

Formula
LaH8PdRh2
Alex-ID
agm007270459
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
111.52
ų
Cell a
4.7625
Å
Cell b
4.7629
Å
Cell c
5.6802
Å
α angle
90.13
°
β angle
90.04
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH8PdRh2
La
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.3082
eV/atom
Corrected total energy
-54.4394
eV
Raw total energy
-54.4394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_312_spg164

Decomposition

LaH6Rh H8Rh3 HPd Rh

Computed at

2024-03-16 05:26:57.866223

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: agm007270459).

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 agm007270459
data_agm007270459
_cell_length_a     4.76251
_cell_length_b     4.76288
_cell_length_c     5.68021
_cell_angle_alpha  90.12563
_cell_angle_beta   90.04163
_cell_angle_gamma  120.05274
_cell_volume       111.52395
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.05960 0.41387 0.85319 1.00000
  H2 H 0.58633 0.64472 0.85247 1.00000
  H3 H 0.35894 0.93806 0.85036 1.00000
  H4 H 0.94040 0.58613 0.14681 1.00000
  H5 H 0.41367 0.35528 0.14753 1.00000
  H6 H 0.64106 0.06194 0.14964 1.00000
  H7 H 0.33270 0.66520 0.41904 1.00000
  H8 H 0.66730 0.33480 0.58096 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33386 0.66763 0.11940 1.00000
  Rh2 Rh 0.66614 0.33237 0.88060 1.00000
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