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La2Si(H4Pd)3

Alexandria ALEX

Alex-ID: agm006574574 · Space group: Cm (#8)

Basic Information

Formula
La2Si(H4Pd)3
Alex-ID
agm006574574
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
179.54
ų
Cell a
6.6438
Å
Cell b
6.6438
Å
Cell c
6.1472
Å
α angle
59.49
°
β angle
59.49
°
γ angle
53.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Si(H4Pd)3
La
2.00 · 11.1%
Si
1.00 · 5.6%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2052
eV/atom
Formation energy
-0.2793
eV/atom
Corrected total energy
-74.7606
eV
Raw total energy
-74.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2086
eV
DOS at Fermi level
1.9085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_571_spg8

Decomposition

LaH3 LaH4Pd SiH20 SiPd2

Computed at

2024-10-22 07:52:44.142091

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: agm006574574).

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 agm006574574
data_agm006574574
_cell_length_a     6.64382
_cell_length_b     6.64382
_cell_length_c     6.14722
_cell_angle_alpha  59.49283
_cell_angle_beta   59.49283
_cell_angle_gamma  53.55036
_cell_volume       179.54232
_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 0.41411 0.41411 0.84900 1.00000
  La2 La 0.65851 0.65851 0.08839 1.00000
  Si1 Si 0.13744 0.13744 0.87631 1.00000
  H1 H 0.66724 0.66724 0.65661 1.00000
  H2 H 0.00262 0.00262 0.15954 1.00000
  H3 H 0.63259 0.99840 0.13512 1.00000
  H4 H 0.08423 0.66227 0.53839 1.00000
  H5 H 0.99840 0.63259 0.13512 1.00000
  H6 H 0.66227 0.08423 0.53839 1.00000
  H7 H 0.35356 0.35356 0.29761 1.00000
  H8 H 0.90201 0.90201 0.84664 1.00000
  H9 H 0.36394 0.06013 0.97762 1.00000
  H10 H 0.84537 0.32294 0.46954 1.00000
  H11 H 0.06013 0.36394 0.97762 1.00000
  H12 H 0.32294 0.84537 0.46954 1.00000
  Pd1 Pd 0.47492 0.00091 0.48653 1.00000
  Pd2 Pd 0.00091 0.47492 0.48653 1.00000
  Pd3 Pd 0.97768 0.97768 0.51298 1.00000
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