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La3H2Pd7

Alexandria ALEX

Alex-ID: agm101463530 · Space group: R-3m (#166)

Basic Information

Formula
La3H2Pd7
Alex-ID
agm101463530
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.67
ų
Cell a
5.5319
Å
Cell b
5.5319
Å
Cell c
8.5442
Å
α angle
70.90
°
β angle
109.10
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3H2Pd7
La
3.00 · 25.0%
H
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.6342
eV/atom
Corrected total energy
-65.2220
eV
Raw total energy
-65.2220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

La2H5 La3Pd5 La4HPd12

Computed at

2025-05-16 10:14:02

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: agm101463530).

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 agm101463530
data_agm101463530
_cell_length_a     5.53191
_cell_length_b     5.53191
_cell_length_c     8.54423
_cell_angle_alpha  70.89989
_cell_angle_beta   109.10011
_cell_angle_gamma  119.99429
_cell_volume       209.66516
_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
  La2 La 0.85485 0.14515 0.06437 1.00000
  La3 La 0.14515 0.85485 0.93563 1.00000
  H1 H 0.69732 0.30268 0.59511 1.00000
  H2 H 0.30268 0.69732 0.40489 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.43104 0.07232 0.28947 1.00000
  Pd3 Pd 0.92768 0.56896 0.28947 1.00000
  Pd4 Pd 0.43109 0.56891 0.28873 1.00000
  Pd5 Pd 0.56896 0.92768 0.71053 1.00000
  Pd6 Pd 0.56891 0.43109 0.71127 1.00000
  Pd7 Pd 0.07232 0.43104 0.71053 1.00000
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