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LiH8Os2Pd

Alexandria ALEX

Alex-ID: agm007208334 · Space group: P1 (#1)

Basic Information

Formula
LiH8Os2Pd
Alex-ID
agm007208334
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.54
ų
Cell a
4.8266
Å
Cell b
4.7110
Å
Cell c
4.7159
Å
α angle
64.72
°
β angle
73.65
°
γ angle
74.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH8Os2Pd
Li
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-55.2804
eV
Raw total energy
-55.2804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

H4Pd Li2H8Os Os

Computed at

2024-03-16 03:41:13.849740

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: agm007208334).

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 agm007208334
data_agm007208334
_cell_length_a     4.82656
_cell_length_b     4.71101
_cell_length_c     4.71588
_cell_angle_alpha  64.71629
_cell_angle_beta   73.65433
_cell_angle_gamma  74.02638
_cell_volume       91.54214
_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 0.01265 0.98678 0.00892 1.00000
  H1 H 0.37724 0.16726 0.13998 1.00000
  H2 H 0.29076 0.38115 0.51184 1.00000
  H3 H 0.61779 0.85563 0.83942 1.00000
  H4 H 0.21815 0.94834 0.59551 1.00000
  H5 H 0.80508 0.02643 0.42495 1.00000
  H6 H 0.78292 0.39948 0.05431 1.00000
  H7 H 0.19063 0.57132 0.96895 1.00000
  H8 H 0.70533 0.47673 0.63264 1.00000
  Os1 Os 0.05777 0.30255 0.34339 1.00000
  Os2 Os 0.93702 0.65776 0.69784 1.00000
  Pd1 Pd 0.50464 0.72656 0.28227 1.00000
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