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Li2(CaH)11

Alexandria ALEX

Alex-ID: agm006251237 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li2(CaH)11
Alex-ID
agm006251237
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
503.98
ų
Cell a
7.0614
Å
Cell b
7.0614
Å
Cell c
12.5486
Å
α angle
66.89
°
β angle
66.89
°
γ angle
65.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(CaH)11
Li
2.00 · 8.3%
Ca
11.00 · 45.8%
H
11.00 · 45.8%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-68.3911
eV
Raw total energy
-68.3911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11C11_19_spg8

Decomposition

Li2Ca CaH2 Ca

Computed at

2024-07-09 19:03:05.577747

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: agm006251237).

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 agm006251237
data_agm006251237
_cell_length_a     7.06138
_cell_length_b     7.06138
_cell_length_c     12.54860
_cell_angle_alpha  66.89339
_cell_angle_beta   66.89339
_cell_angle_gamma  65.62214
_cell_volume       503.97901
_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 0.70197 0.26349 0.49795 1.00000
  Li2 Li 0.26349 0.70197 0.49795 1.00000
  Ca1 Ca 0.20096 0.20096 0.47999 1.00000
  Ca2 Ca 0.69978 0.69978 0.49429 1.00000
  Ca3 Ca 0.84219 0.31575 0.77432 1.00000
  Ca4 Ca 0.12098 0.61232 0.15871 1.00000
  Ca5 Ca 0.31575 0.84219 0.77432 1.00000
  Ca6 Ca 0.61232 0.12098 0.15871 1.00000
  Ca7 Ca 0.88177 0.88177 0.67924 1.00000
  Ca8 Ca 0.57452 0.57452 0.27355 1.00000
  Ca9 Ca 0.96806 0.43203 0.96999 1.00000
  Ca10 Ca 0.43203 0.96806 0.96999 1.00000
  Ca11 Ca 0.05674 0.05674 0.28701 1.00000
  H1 H 0.32256 0.81979 0.58886 1.00000
  H2 H 0.38903 0.91623 0.33624 1.00000
  H3 H 0.81979 0.32256 0.58886 1.00000
  H4 H 0.91623 0.38903 0.33624 1.00000
  H5 H 0.71519 0.32298 0.96696 1.00000
  H6 H 0.32298 0.71519 0.96696 1.00000
  H7 H 0.67396 0.67396 0.69356 1.00000
  H8 H 0.06995 0.06995 0.68733 1.00000
  H9 H 0.14286 0.14286 0.87317 1.00000
  H10 H 0.00619 0.00619 0.48458 1.00000
  H11 H 0.53320 0.53320 0.46128 1.00000
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