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LiTh2Cu3

Alexandria ALEX

Alex-ID: agm017232716 · Space group: Fmmm (#69)

Basic Information

Formula
LiTh2Cu3
Alex-ID
agm017232716
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
237.67
ų
Cell a
8.9720
Å
Cell b
8.4857
Å
Cell c
5.6340
Å
α angle
75.93
°
β angle
66.55
°
γ angle
37.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh2Cu3
Li
2.00 · 16.7%
Th
4.00 · 33.3%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-58.9876
eV
Raw total energy
-58.9876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
7.5173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1816_spg12

Decomposition

ThCu2 Li Th

Computed at

2025-04-14 02:45:26

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: agm017232716).

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 agm017232716
data_agm017232716
_cell_length_a     8.97196
_cell_length_b     8.48566
_cell_length_c     5.63401
_cell_angle_alpha  75.92544
_cell_angle_beta   66.54964
_cell_angle_gamma  37.52492
_cell_volume       237.66539
_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 0.16702 0.16702 0.83298 1.00000
  Li2 Li 0.83298 0.83298 0.16702 1.00000
  Th1 Th 0.75000 0.75000 0.75000 1.00000
  Th2 Th 0.74613 0.25387 0.25387 1.00000
  Th3 Th 0.25000 0.25000 0.25000 1.00000
  Th4 Th 0.25387 0.74613 0.74613 1.00000
  Cu1 Cu 0.33198 0.83452 0.16548 1.00000
  Cu2 Cu 0.16548 0.66802 0.33198 1.00000
  Cu3 Cu 0.66802 0.16548 0.83452 1.00000
  Cu4 Cu 0.83452 0.33198 0.66802 1.00000
  Cu5 Cu 0.66720 0.66720 0.33280 1.00000
  Cu6 Cu 0.33280 0.33280 0.66720 1.00000
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