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La2Hf(H4Pd)3

Alexandria ALEX

Alex-ID: agm006576211 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Hf(H4Pd)3
Alex-ID
agm006576211
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.86
ų
Cell a
6.2818
Å
Cell b
6.2818
Å
Cell c
6.2818
Å
α angle
60.91
°
β angle
60.91
°
γ angle
60.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Hf(H4Pd)3
La
2.00 · 11.1%
Hf
1.00 · 5.6%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-0.3607
eV/atom
Corrected total energy
-80.7558
eV
Raw total energy
-80.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2414
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

La(H3Pd)2 HfPd3 Hf4H15 LaH4Pd

Computed at

2024-08-13 22:57:07.486711

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: agm006576211).

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 agm006576211
data_agm006576211
_cell_length_a     6.28180
_cell_length_b     6.28180
_cell_length_c     6.28180
_cell_angle_alpha  60.90621
_cell_angle_beta   60.90621
_cell_angle_gamma  60.90621
_cell_volume       178.86204
_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 0.38502 0.38502 0.38502 1.00000
  La2 La 0.61498 0.61498 0.61498 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.14928 0.68945 0.68945 1.00000
  H2 H 0.61330 0.12480 0.12480 1.00000
  H3 H 0.12480 0.12480 0.61330 1.00000
  H4 H 0.68945 0.68945 0.14928 1.00000
  H5 H 0.12480 0.61330 0.12480 1.00000
  H6 H 0.68945 0.14928 0.68945 1.00000
  H7 H 0.85072 0.31055 0.31055 1.00000
  H8 H 0.38670 0.87520 0.87520 1.00000
  H9 H 0.87520 0.87520 0.38670 1.00000
  H10 H 0.31055 0.31055 0.85072 1.00000
  H11 H 0.87520 0.38670 0.87520 1.00000
  H12 H 0.31055 0.85072 0.31055 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
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