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La2ThCu6

Alexandria ALEX

Alex-ID: agm005609974 · Space group: P6/mmm (#191)

Basic Information

Formula
La2ThCu6
Alex-ID
agm005609974
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.95
ų
Cell a
3.7535
Å
Cell b
7.5225
Å
Cell c
7.5225
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ThCu6
La
2.00 · 22.2%
Th
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-43.6756
eV
Raw total energy
-43.6756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

LaThCu4 LaCu2

Computed at

2023-07-06 23:29:02.045924

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: agm005609974).

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 agm005609974
data_agm005609974
_cell_length_a     3.75353
_cell_length_b     7.52251
_cell_length_c     7.52252
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.94837
_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
  La1 La 0.00000 0.33333 0.66667 1.00000
  La2 La 1.00000 0.66667 0.33333 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.33122 0.33121 1.00000
  Cu2 Cu 0.50000 0.66878 0.66878 1.00000
  Cu3 Cu 0.50000 0.00000 0.66878 1.00000
  Cu4 Cu 0.50000 0.66878 1.00000 1.00000
  Cu5 Cu 0.50000 0.33122 0.00000 1.00000
  Cu6 Cu 0.50000 1.00000 0.33121 1.00000
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