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Li2Ca2H5

Alexandria ALEX

Alex-ID: agm007295380 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ca2H5
Alex-ID
agm007295380
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.66
ų
Cell a
6.3435
Å
Cell b
6.3435
Å
Cell c
5.0805
Å
α angle
67.15
°
β angle
67.15
°
γ angle
34.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca2H5
Li
2.00 · 22.2%
Ca
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.4688
eV/atom
Corrected total energy
-28.2495
eV
Raw total energy
-28.2495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4547
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_507_spg2

Decomposition

Li CaH2 LiH

Computed at

2024-02-07 21:47:54

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: agm007295380).

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 agm007295380
data_agm007295380
_cell_length_a     6.34353
_cell_length_b     6.34353
_cell_length_c     5.08050
_cell_angle_alpha  67.14500
_cell_angle_beta   67.14500
_cell_angle_gamma  34.83135
_cell_volume       106.65704
_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 0.86259 0.86259 0.91513 1.00000
  Li2 Li 0.13741 0.13741 0.08487 1.00000
  Ca1 Ca 0.60753 0.60753 0.62734 1.00000
  Ca2 Ca 0.39247 0.39247 0.37266 1.00000
  H1 H 0.60423 0.60423 0.11034 1.00000
  H2 H 0.39577 0.39577 0.88966 1.00000
  H3 H 0.80512 0.80512 0.31045 1.00000
  H4 H 0.19488 0.19488 0.68955 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
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