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LiCu2H8S

Alexandria ALEX

Alex-ID: agm007208769 · Space group: P1 (#1)

Basic Information

Formula
LiCu2H8S
Alex-ID
agm007208769
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.74
ų
Cell a
4.3618
Å
Cell b
4.8478
Å
Cell c
7.0147
Å
α angle
81.77
°
β angle
77.08
°
γ angle
84.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2H8S
Li
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-42.0518
eV
Raw total energy
-41.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1859_spg1

Decomposition

CuH4 LiH3S Cu

Computed at

2024-01-28 15:56:38.097623

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: agm007208769).

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 agm007208769
data_agm007208769
_cell_length_a     4.36184
_cell_length_b     4.84779
_cell_length_c     7.01474
_cell_angle_alpha  81.77064
_cell_angle_beta   77.07554
_cell_angle_gamma  84.34948
_cell_volume       142.74249
_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 0.82631 0.93076 0.88859 1.00000
  Cu1 Cu 0.33540 0.21427 0.70495 1.00000
  Cu2 Cu 0.44406 0.71391 0.70437 1.00000
  H1 H 0.22046 0.31013 0.28801 1.00000
  H2 H 0.44181 0.49199 0.54744 1.00000
  H3 H 0.73001 0.87552 0.21322 1.00000
  H4 H 0.90627 0.86221 0.17239 1.00000
  H5 H 0.21044 0.33422 0.18079 1.00000
  H6 H 0.44087 0.99304 0.53819 1.00000
  H7 H 0.33276 0.93238 0.88291 1.00000
  H8 H 0.76847 0.40202 0.03962 1.00000
  S1 S 0.84314 0.43954 0.83951 1.00000
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