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Sr8Li4H

Alexandria ALEX

Alex-ID: agm097409052 · Space group: P1 (#1)

Basic Information

Formula
Sr8Li4H
Alex-ID
agm097409052
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
524.08
ų
Cell a
4.6147
Å
Cell b
9.6583
Å
Cell c
12.2348
Å
α angle
73.96
°
β angle
90.04
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Li4H
Sr
8.00 · 61.5%
Li
4.00 · 30.8%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-24.7029
eV
Raw total energy
-24.7029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2301
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_1388_spg6

Decomposition

SrLiH3 Sr Li

Computed at

2025-06-16 02:57:36

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: agm097409052).

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 agm097409052
data_agm097409052
_cell_length_a     4.61468
_cell_length_b     9.65832
_cell_length_c     12.23484
_cell_angle_alpha  73.96361
_cell_angle_beta   90.04184
_cell_angle_gamma  90.27170
_cell_volume       524.08212
_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
  Sr1 Sr 0.46373 0.12523 0.14535 1.00000
  Sr2 Sr 0.46377 0.70728 0.01902 1.00000
  Sr3 Sr 0.94719 0.77826 0.69560 1.00000
  Sr4 Sr 0.44711 0.15114 0.55816 1.00000
  Sr5 Sr 0.43736 0.70075 0.42398 1.00000
  Sr6 Sr 0.95895 0.41667 0.28607 1.00000
  Sr7 Sr 0.43858 0.42622 0.78876 1.00000
  Sr8 Sr 0.92070 0.06948 0.88125 1.00000
  Li1 Li 0.91145 0.84249 0.18042 1.00000
  Li2 Li 0.94975 0.41750 0.99876 1.00000
  Li3 Li 0.93935 0.42752 0.57979 1.00000
  Li4 Li 0.95352 0.00318 0.38412 1.00000
  H1 H 0.66852 0.93425 0.05872 1.00000
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