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LuH3Pd

Alexandria ALEX

Alex-ID: agm097955282 · Space group: Cc (#9)

Basic Information

Formula
LuH3Pd
Alex-ID
agm097955282
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
106.59
ų
Cell a
4.7253
Å
Cell b
4.7325
Å
Cell c
5.1408
Å
α angle
83.74
°
β angle
96.23
°
γ angle
70.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuH3Pd
Lu
2.00 · 20.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.4970
eV/atom
Corrected total energy
-43.8360
eV
Raw total energy
-43.8360
eV

Electronic Structure

Indirect band gap
0.8628
eV
Direct band gap
1.4808
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_68_spg2

Decomposition

H4Pd LuH3 Lu2HPd6

Computed at

2025-04-29 23:48:03

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: agm097955282).

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 agm097955282
data_agm097955282
_cell_length_a     4.72534
_cell_length_b     4.73252
_cell_length_c     5.14083
_cell_angle_alpha  83.73975
_cell_angle_beta   96.23322
_cell_angle_gamma  70.73778
_cell_volume       106.59247
_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
  Lu1 Lu 0.35125 0.26957 0.25106 1.00000
  Lu2 Lu 0.72960 0.64875 0.75158 1.00000
  H1 H 0.19692 0.71063 0.94937 1.00000
  H2 H 0.74966 0.30138 0.08663 1.00000
  H3 H 0.69732 0.25180 0.58647 1.00000
  H4 H 0.28970 0.80524 0.44931 1.00000
  H5 H 0.68087 0.76898 0.28126 1.00000
  H6 H 0.23022 0.31890 0.78219 1.00000
  Pd1 Pd 0.96181 0.88576 0.18122 1.00000
  Pd2 Pd 0.11264 0.03899 0.68091 1.00000
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