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Y(ThCu3)2

Alexandria ALEX

Alex-ID: agm016467516 · Space group: R-3m (#166)

Basic Information

Formula
Y(ThCu3)2
Alex-ID
agm016467516
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.71
ų
Cell a
5.6175
Å
Cell b
5.6175
Å
Cell c
5.6175
Å
α angle
83.10
°
β angle
83.10
°
γ angle
83.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ThCu3)2
Y
1.00 · 11.1%
Th
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.1713
eV/atom
Corrected total energy
-47.8087
eV
Raw total energy
-47.8087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_342_spg1

Decomposition

YCu2 ThCu2

Computed at

2025-02-04 11:59:19

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: agm016467516).

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 agm016467516
data_agm016467516
_cell_length_a     5.61752
_cell_length_b     5.61752
_cell_length_c     5.61752
_cell_angle_alpha  83.10232
_cell_angle_beta   83.10232
_cell_angle_gamma  83.10232
_cell_volume       173.70504
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66710 0.66710 0.66710 1.00000
  Th2 Th 0.33290 0.33290 0.33290 1.00000
  Cu1 Cu 0.50000 0.16615 0.83385 1.00000
  Cu2 Cu 0.16615 0.83385 0.50000 1.00000
  Cu3 Cu 0.50000 0.83385 0.16615 1.00000
  Cu4 Cu 0.16615 0.50000 0.83385 1.00000
  Cu5 Cu 0.83385 0.16615 0.50000 1.00000
  Cu6 Cu 0.83385 0.50000 0.16615 1.00000
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