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Li(La2Co)4

Alexandria ALEX

Alex-ID: agm097961156 · Space group: P1 (#1)

Basic Information

Formula
Li(La2Co)4
Alex-ID
agm097961156
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
371.80
ų
Cell a
3.8955
Å
Cell b
9.3300
Å
Cell c
10.4881
Å
α angle
79.60
°
β angle
95.96
°
γ angle
95.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(La2Co)4
Li
1.00 · 7.7%
La
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-69.9966
eV
Raw total energy
-69.9966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_402_spg12

Decomposition

La7Co3 Li LaCo

Computed at

2025-06-22 02:13:56

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: agm097961156).

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 agm097961156
data_agm097961156
_cell_length_a     3.89550
_cell_length_b     9.32999
_cell_length_c     10.48812
_cell_angle_alpha  79.59628
_cell_angle_beta   95.96249
_cell_angle_gamma  95.37010
_cell_volume       371.80286
_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 0.42303 0.04346 0.99993 1.00000
  La1 La 0.22452 0.38780 0.07778 1.00000
  La2 La 0.40097 0.72618 0.24445 1.00000
  La3 La 0.16123 0.67949 0.58630 1.00000
  La4 La 0.13976 0.03221 0.63696 1.00000
  La5 La 0.98156 0.03792 0.29452 1.00000
  La6 La 0.67842 0.35552 0.42354 1.00000
  La7 La 0.72815 0.33046 0.78168 1.00000
  La8 La 0.79600 0.73245 0.91416 1.00000
  Co1 Co 0.92028 0.89385 0.10662 1.00000
  Co2 Co 0.26416 0.52461 0.85549 1.00000
  Co3 Co 0.19710 0.35378 0.59478 1.00000
  Co4 Co 0.58482 0.90227 0.48379 1.00000
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