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Li5Ca7

Alexandria ALEX

Alex-ID: agm003293258 · Space group: R-3m (#166)

Basic Information

Formula
Li5Ca7
Alex-ID
agm003293258
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
406.89
ų
Cell a
5.6549
Å
Cell b
5.6676
Å
Cell c
15.0208
Å
α angle
101.05
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ca7
Li
5.00 · 41.7%
Ca
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-22.6623
eV
Raw total energy
-22.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_93_spg166

Decomposition

Li2Ca Ca

Computed at

2022-01-17 04:39:24.351625

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: agm003293258).

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 agm003293258
data_agm003293258
_cell_length_a     5.65492
_cell_length_b     5.66758
_cell_length_c     15.02079
_cell_angle_alpha  101.05023
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92613
_cell_volume       406.89377
_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 0.14627 0.29255 0.43947 1.00000
  Li2 Li 0.85373 0.70745 0.56053 1.00000
  Li3 Li 0.39465 0.78931 0.18812 1.00000
  Li4 Li 0.60535 0.21069 0.81188 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.21970 0.43940 0.65887 1.00000
  Ca2 Ca 0.78030 0.56060 0.34113 1.00000
  Ca3 Ca 0.07056 0.14113 0.21444 1.00000
  Ca4 Ca 0.92944 0.85887 0.78556 1.00000
  Ca5 Ca 0.68920 0.37840 0.06834 1.00000
  Ca6 Ca 0.50000 0.00000 0.50000 1.00000
  Ca7 Ca 0.31080 0.62160 0.93166 1.00000
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