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Li6CaH8

Alexandria ALEX

Alex-ID: agm098996569 · Space group: C2/m (#12)

Basic Information

Formula
Li6CaH8
Alex-ID
agm098996569
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.12
ų
Cell a
6.1831
Å
Cell b
6.1831
Å
Cell c
5.9520
Å
α angle
60.87
°
β angle
119.13
°
γ angle
120.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6CaH8
Li
6.00 · 40.0%
Ca
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.4231
eV/atom
Corrected total energy
-45.7496
eV
Raw total energy
-45.7496
eV

Electronic Structure

Indirect band gap
2.4386
eV
Direct band gap
3.1383
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_68_spg148

Decomposition

CaH2 LiH

Computed at

2025-05-28 04:52:48

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: agm098996569).

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 agm098996569
data_agm098996569
_cell_length_a     6.18309
_cell_length_b     6.18309
_cell_length_c     5.95196
_cell_angle_alpha  60.86747
_cell_angle_beta   119.13253
_cell_angle_gamma  120.66356
_cell_volume       162.12409
_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 0.60503 0.89262 0.81307 1.00000
  Li2 Li 0.39497 0.10738 0.18693 1.00000
  Li3 Li 0.62740 0.37260 0.81555 1.00000
  Li4 Li 0.37260 0.62740 0.18445 1.00000
  Li5 Li 0.10738 0.39497 0.81307 1.00000
  Li6 Li 0.89262 0.60503 0.18693 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  H1 H 0.27638 0.23359 0.79416 1.00000
  H2 H 0.72362 0.76641 0.20584 1.00000
  H3 H 0.25523 0.74477 0.79952 1.00000
  H4 H 0.74477 0.25523 0.20048 1.00000
  H5 H 0.76641 0.72362 0.79416 1.00000
  H6 H 0.23359 0.27638 0.20584 1.00000
  H7 H 0.25345 0.74655 0.31552 1.00000
  H8 H 0.74655 0.25345 0.68448 1.00000
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