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Li2CaCo

Alexandria ALEX

Alex-ID: agm002844591 · Space group: I-42d (#122)

Basic Information

Formula
Li2CaCo
Alex-ID
agm002844591
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
164.25
ų
Cell a
4.0023
Å
Cell b
4.0023
Å
Cell c
10.6375
Å
α angle
79.16
°
β angle
79.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaCo
Ca
2.00 · 25.0%
Co
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4356
eV/atom
Formation energy
0.4266
eV/atom
Corrected total energy
-22.4944
eV
Raw total energy
-22.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
5.4379
Total magnetisation
2.1135
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Li2Ca Co

Computed at

2017-01-05 21:27:43

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: agm002844591).

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 agm002844591
data_agm002844591
_cell_length_a     4.00225
_cell_length_b     4.00225
_cell_length_c     10.63747
_cell_angle_alpha  79.15687
_cell_angle_beta   79.15687
_cell_angle_gamma  90.00000
_cell_volume       164.25071
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.07165 0.12500 0.25000 1.00000
  Li2 Li 0.67835 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.92835 0.75000 1.00000
  Li4 Li 0.87500 0.32165 0.75000 1.00000
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