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LiTh3Co2

Alexandria ALEX

Alex-ID: agm071859752 · Space group: P6/mmm (#191)

Basic Information

Formula
LiTh3Co2
Alex-ID
agm071859752
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
162.08
ų
Cell a
7.1937
Å
Cell b
7.1937
Å
Cell c
3.6166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh3Co2
Li
1.00 · 16.7%
Th
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
-0.0117
eV/atom
Corrected total energy
-38.4985
eV
Raw total energy
-38.4985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6040
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1248_spg44

Decomposition

Th7Co3 Li ThCo

Computed at

2025-04-13 19:18:18

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: agm071859752).

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 agm071859752
data_agm071859752
_cell_length_a     7.19369
_cell_length_b     7.19369
_cell_length_c     3.61655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       162.07990
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.00000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
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