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Ca8ThCu4

Alexandria ALEX

Alex-ID: agm097545874 · Space group: P1 (#1)

Basic Information

Formula
Ca8ThCu4
Alex-ID
agm097545874
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
406.78
ų
Cell a
3.8312
Å
Cell b
11.0044
Å
Cell c
10.5041
Å
α angle
66.75
°
β angle
89.73
°
γ angle
91.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8ThCu4
Ca
8.00 · 61.5%
Th
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
0.0573
eV/atom
Corrected total energy
-39.3340
eV
Raw total energy
-39.3340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
12.1105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1382_spg1

Decomposition

Ca2Cu Th

Computed at

2025-06-02 14:12:44

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: agm097545874).

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 agm097545874
data_agm097545874
_cell_length_a     3.83120
_cell_length_b     11.00443
_cell_length_c     10.50409
_cell_angle_alpha  66.75153
_cell_angle_beta   89.72888
_cell_angle_gamma  91.10415
_cell_volume       406.78343
_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 0.45673 0.32820 0.05537 1.00000
  Ca2 Ca 0.96003 0.72721 0.21266 1.00000
  Ca3 Ca 0.44959 0.68319 0.56237 1.00000
  Ca4 Ca 0.48197 0.04950 0.64202 1.00000
  Ca5 Ca 0.96494 0.02096 0.33341 1.00000
  Ca6 Ca 0.43289 0.39143 0.36890 1.00000
  Ca7 Ca 0.98685 0.30660 0.74792 1.00000
  Ca8 Ca 0.46085 0.69388 0.91431 1.00000
  Th1 Th 0.47814 0.02175 0.00807 1.00000
  Cu1 Cu 0.97353 0.91919 0.87370 1.00000
  Cu2 Cu 0.95435 0.49875 0.12607 1.00000
  Cu3 Cu 0.93506 0.52067 0.48514 1.00000
  Cu4 Cu 0.96506 0.83867 0.67006 1.00000
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