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Li2CaH6

Alexandria ALEX

Alex-ID: agm098053302 · Space group: Cm (#8)

Basic Information

Formula
Li2CaH6
Alex-ID
agm098053302
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
80.97
ų
Cell a
3.7210
Å
Cell b
3.7556
Å
Cell c
6.1335
Å
α angle
97.20
°
β angle
107.65
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaH6
Li
2.00 · 22.2%
Ca
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.3598
eV/atom
Corrected total energy
-28.5059
eV
Raw total energy
-28.5059
eV

Electronic Structure

Indirect band gap
2.7152
eV
Direct band gap
3.7069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_582_spg5

Decomposition

CaH10 CaH2 LiH

Computed at

2025-04-28 17:40:26

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: agm098053302).

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 agm098053302
data_agm098053302
_cell_length_a     3.72100
_cell_length_b     3.75561
_cell_length_c     6.13349
_cell_angle_alpha  97.20323
_cell_angle_beta   107.65213
_cell_angle_gamma  90.01421
_cell_volume       80.96627
_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 0.19367 0.94622 0.02643 1.00000
  Li2 Li 0.85865 0.95207 0.35741 1.00000
  Ca1 Ca 0.56120 0.38278 0.76174 1.00000
  H1 H 0.16888 0.43489 0.97686 1.00000
  H2 H 0.71988 0.45357 0.28444 1.00000
  H3 H 0.01980 0.88419 0.67825 1.00000
  H4 H 0.92707 0.45363 0.28457 1.00000
  H5 H 0.68091 0.92966 0.00092 1.00000
  H6 H 0.36993 0.06298 0.37938 1.00000
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