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Cs4Li3H12Pd

Alexandria ALEX

Alex-ID: agm078986450 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Cs4Li3H12Pd
Alex-ID
agm078986450
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
334.90
ų
Cell a
7.5772
Å
Cell b
7.5772
Å
Cell c
7.5772
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Li3H12Pd
Cs
4.00 · 20.0%
Li
3.00 · 15.0%
H
12.00 · 60.0%
Pd
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-56.5107
eV
Raw total energy
-56.5107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7859
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

CsH2 Cs2H6Pd CsH LiH

Computed at

2025-05-27 13:25:16

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: agm078986450).

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 agm078986450
data_agm078986450
_cell_length_a     7.57724
_cell_length_b     7.57724
_cell_length_c     7.57724
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       334.89638
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  H1 H 0.18869 0.18869 0.00000 1.00000
  H2 H 0.81131 0.81131 0.00000 1.00000
  H3 H 0.00000 0.18869 0.18869 1.00000
  H4 H 0.00000 0.81131 0.81131 1.00000
  H5 H 0.18869 0.00000 0.18869 1.00000
  H6 H 0.81131 0.00000 0.81131 1.00000
  H7 H 0.75000 0.50000 0.25000 1.00000
  H8 H 0.25000 0.50000 0.75000 1.00000
  H9 H 0.50000 0.25000 0.75000 1.00000
  H10 H 0.50000 0.75000 0.25000 1.00000
  H11 H 0.25000 0.75000 0.50000 1.00000
  H12 H 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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