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LiTh(H3Pd)2

Alexandria ALEX

Alex-ID: agm007461245 · Space group: C2/c (#15)

Basic Information

Formula
LiTh(H3Pd)2
Alex-ID
agm007461245
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.90
ų
Cell a
6.6609
Å
Cell b
6.6609
Å
Cell c
4.8491
Å
α angle
77.99
°
β angle
77.99
°
γ angle
95.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh(H3Pd)2
Li
2.00 · 10.0%
Th
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.3975
eV/atom
Corrected total energy
-86.2705
eV
Raw total energy
-86.2705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
4.0357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

ThH4Pd3 LiH3Pd LiH2Pd Th4H15

Computed at

2024-02-09 06:15:10

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: agm007461245).

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 agm007461245
data_agm007461245
_cell_length_a     6.66091
_cell_length_b     6.66091
_cell_length_c     4.84908
_cell_angle_alpha  77.98895
_cell_angle_beta   77.98895
_cell_angle_gamma  95.00974
_cell_volume       203.89813
_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
  Li1 Li 0.53526 0.46474 0.25000 1.00000
  Li2 Li 0.46474 0.53526 0.75000 1.00000
  Th1 Th 0.18073 0.81927 0.25000 1.00000
  Th2 Th 0.81927 0.18073 0.75000 1.00000
  H1 H 0.50624 0.06976 0.23632 1.00000
  H2 H 0.93024 0.49376 0.26368 1.00000
  H3 H 0.49376 0.93024 0.76368 1.00000
  H4 H 0.06976 0.50624 0.73632 1.00000
  H5 H 0.84691 0.86185 0.08585 1.00000
  H6 H 0.13815 0.15309 0.41415 1.00000
  H7 H 0.15309 0.13815 0.91415 1.00000
  H8 H 0.86185 0.84691 0.58585 1.00000
  H9 H 0.44740 0.68277 0.40142 1.00000
  H10 H 0.31723 0.55260 0.09858 1.00000
  H11 H 0.55260 0.31723 0.59858 1.00000
  H12 H 0.68277 0.44740 0.90142 1.00000
  Pd1 Pd 0.88912 0.65743 0.89337 1.00000
  Pd2 Pd 0.34257 0.11088 0.60663 1.00000
  Pd3 Pd 0.11088 0.34257 0.10663 1.00000
  Pd4 Pd 0.65743 0.88912 0.39337 1.00000
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