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Ca(ThCu3)2

Alexandria ALEX

Alex-ID: agm005609738 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca(ThCu3)2
Alex-ID
agm005609738
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
177.31
ų
Cell a
3.6896
Å
Cell b
7.4491
Å
Cell c
7.4491
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-42.7850
eV
Raw total energy
-42.7850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

Th14Cu51 ThCu2 CaCu

Computed at

2023-07-06 13:44:30.024080

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: agm005609738).

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 agm005609738
data_agm005609738
_cell_length_a     3.68963
_cell_length_b     7.44912
_cell_length_c     7.44913
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.30605
_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
  Ca1 Ca 0.00000 0.00000 1.00000 1.00000
  Th1 Th 0.00000 0.33333 0.66667 1.00000
  Th2 Th 1.00000 0.66667 0.33333 1.00000
  Cu1 Cu 0.50000 0.33350 0.33350 1.00000
  Cu2 Cu 0.50000 0.66649 0.66650 1.00000
  Cu3 Cu 0.50000 0.00000 0.66650 1.00000
  Cu4 Cu 0.50000 0.66650 1.00000 1.00000
  Cu5 Cu 0.50000 0.33350 0.00000 1.00000
  Cu6 Cu 0.50000 1.00000 0.33350 1.00000
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