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Li2Lu3Co7

Alexandria ALEX

Alex-ID: agm101762017 · Space group: R-3m (#166)

Basic Information

Formula
Li2Lu3Co7
Alex-ID
agm101762017
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.72
ų
Cell a
8.6098
Å
Cell b
8.6098
Å
Cell c
8.6098
Å
α angle
33.35
°
β angle
33.35
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Lu3Co7
Li
2.00 · 16.7%
Lu
3.00 · 25.0%
Co
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.1303
eV/atom
Corrected total energy
-68.8211
eV
Raw total energy
-68.8211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.6937
Total magnetisation
6.8422
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

LuCo3 LuCo2 Li

Computed at

2025-05-16 20:23:38

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: agm101762017).

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 agm101762017
data_agm101762017
_cell_length_a     8.60977
_cell_length_b     8.60977
_cell_length_c     8.60977
_cell_angle_alpha  33.34639
_cell_angle_beta   33.34639
_cell_angle_gamma  33.34639
_cell_volume       171.71892
_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 0.66536 0.66536 0.66536 1.00000
  Li2 Li 0.33464 0.33464 0.33464 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.86053 0.86053 0.86053 1.00000
  Lu3 Lu 0.13947 0.13947 0.13947 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.41369 0.41369 0.91986 1.00000
  Co3 Co 0.91986 0.41369 0.41369 1.00000
  Co4 Co 0.41369 0.91986 0.41369 1.00000
  Co5 Co 0.58631 0.58631 0.08014 1.00000
  Co6 Co 0.58631 0.08014 0.58631 1.00000
  Co7 Co 0.08014 0.58631 0.58631 1.00000
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