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LiBe2H8S

Alexandria ALEX

Alex-ID: agm007442170 · Space group: P1 (#1)

Basic Information

Formula
LiBe2H8S
Alex-ID
agm007442170
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.94
ų
Cell a
3.3652
Å
Cell b
4.8102
Å
Cell c
7.5417
Å
α angle
109.44
°
β angle
88.75
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBe2H8S
Li
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-40.1993
eV
Raw total energy
-39.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1379_spg2

Decomposition

BeH4 Li2S BeS H2

Computed at

2024-02-09 00:33:43

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: agm007442170).

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 agm007442170
data_agm007442170
_cell_length_a     3.36517
_cell_length_b     4.81017
_cell_length_c     7.54175
_cell_angle_alpha  109.43523
_cell_angle_beta   88.74916
_cell_angle_gamma  110.84163
_cell_volume       106.94208
_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 0.42352 0.55367 0.52278 1.00000
  Be1 Be 0.17202 0.05129 0.60105 1.00000
  Be2 Be 0.62172 0.98450 0.35985 1.00000
  H1 H 0.42384 0.68457 0.91452 1.00000
  H2 H 0.01882 0.76444 0.63945 1.00000
  H3 H 0.32404 0.37058 0.72100 1.00000
  H4 H 0.90186 0.10296 0.01485 1.00000
  H5 H 0.48108 0.64168 0.29651 1.00000
  H6 H 0.82411 0.32752 0.39088 1.00000
  H7 H 0.15677 0.01505 0.39622 1.00000
  H8 H 0.65648 0.02809 0.58904 1.00000
  S1 S 0.49574 0.97564 0.05385 1.00000
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