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Li4CaH6

Alexandria ALEX

Alex-ID: agm079235997 · Space group: F-43m (#216)

Basic Information

Formula
Li4CaH6
Alex-ID
agm079235997
Elements
3
Sites
11
Space group
F-43m (#216)
Crystal system
cubic
Volume
169.55
ų
Cell a
6.2126
Å
Cell b
6.2126
Å
Cell c
6.2126
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CaH6
Li
4.00 · 36.4%
Ca
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2434
eV/atom
Formation energy
-0.2846
eV/atom
Corrected total energy
-32.2259
eV
Raw total energy
-32.2259
eV

Electronic Structure

Indirect band gap
2.7921
eV
Direct band gap
2.7921
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_135_spg2

Decomposition

CaH2 LiH

Computed at

2025-05-27 02:38:58

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: agm079235997).

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 agm079235997
data_agm079235997
_cell_length_a     6.21258
_cell_length_b     6.21258
_cell_length_c     6.21258
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       169.55124
_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 0.64098 0.07707 0.64098 1.00000
  Li2 Li 0.64098 0.64098 0.07707 1.00000
  Li3 Li 0.64098 0.64098 0.64098 1.00000
  Li4 Li 0.07707 0.64098 0.64098 1.00000
  Ca1 Ca 0.25000 0.25000 0.25000 1.00000
  H1 H 0.99368 0.99368 0.50632 1.00000
  H2 H 0.50632 0.50632 0.99368 1.00000
  H3 H 0.50632 0.99368 0.50632 1.00000
  H4 H 0.99368 0.50632 0.99368 1.00000
  H5 H 0.50632 0.99368 0.99368 1.00000
  H6 H 0.99368 0.50632 0.50632 1.00000
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