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Ca(Th2Cu)4

Alexandria ALEX

Alex-ID: agm097447638 · Space group: P1 (#1)

Basic Information

Formula
Ca(Th2Cu)4
Alex-ID
agm097447638
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
358.29
ų
Cell a
3.6317
Å
Cell b
9.8508
Å
Cell c
11.2484
Å
α angle
115.80
°
β angle
82.83
°
γ angle
88.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Th2Cu)4
Ca
1.00 · 7.7%
Th
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
0.0945
eV/atom
Corrected total energy
-76.7925
eV
Raw total energy
-76.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
14.8897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Ca2Cu ThCu2 Th

Computed at

2025-06-20 19:12:13

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: agm097447638).

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 agm097447638
data_agm097447638
_cell_length_a     3.63165
_cell_length_b     9.85076
_cell_length_c     11.24844
_cell_angle_alpha  115.79682
_cell_angle_beta   82.82724
_cell_angle_gamma  88.96873
_cell_volume       358.28900
_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 0.70619 0.91427 0.98060 1.00000
  Th1 Th 0.49609 0.89989 0.31865 1.00000
  Th2 Th 0.66501 0.43352 0.02276 1.00000
  Th3 Th 0.82776 0.21103 0.57224 1.00000
  Th4 Th 0.46874 0.72953 0.61790 1.00000
  Th5 Th 0.52982 0.26598 0.31546 1.00000
  Th6 Th 0.03675 0.58090 0.31338 1.00000
  Th7 Th 0.27458 0.51739 0.79772 1.00000
  Th8 Th 0.28552 0.12626 0.79412 1.00000
  Cu1 Cu 0.13125 0.21882 0.08707 1.00000
  Cu2 Cu 0.10894 0.71459 0.09058 1.00000
  Cu3 Cu 0.99890 0.47539 0.54284 1.00000
  Cu4 Cu 0.97044 0.91244 0.54668 1.00000
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