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Ca12AlCu6

Alexandria ALEX

Alex-ID: agm006129088 · Space group: Im-3 (#204)

Basic Information

Formula
Ca12AlCu6
Alex-ID
agm006129088
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
539.60
ų
Cell a
8.8831
Å
Cell b
8.8831
Å
Cell c
8.8831
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12AlCu6
Ca
12.00 · 63.2%
Al
1.00 · 5.3%
Cu
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.0736
eV/atom
Corrected total energy
-54.1276
eV
Raw total energy
-54.1276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_79_spg148

Decomposition

Ca8Al3 Ca2Cu Ca2AlCu2

Computed at

2023-08-25 12:50:36.855675

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: agm006129088).

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 agm006129088
data_agm006129088
_cell_length_a     8.88308
_cell_length_b     8.88308
_cell_length_c     8.88308
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       539.59540
_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 0.29570 0.11293 0.81724 1.00000
  Ca2 Ca 0.29570 0.47846 0.18276 1.00000
  Ca3 Ca 0.70430 0.52154 0.81724 1.00000
  Ca4 Ca 0.70430 0.88707 0.18276 1.00000
  Ca5 Ca 0.11293 0.81724 0.29570 1.00000
  Ca6 Ca 0.47846 0.18276 0.29570 1.00000
  Ca7 Ca 0.52154 0.81724 0.70430 1.00000
  Ca8 Ca 0.88707 0.18276 0.70430 1.00000
  Ca9 Ca 0.81724 0.29570 0.11293 1.00000
  Ca10 Ca 0.18276 0.29570 0.47846 1.00000
  Ca11 Ca 0.81724 0.70430 0.52154 1.00000
  Ca12 Ca 0.18276 0.70430 0.88707 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.38173 0.50000 0.88173 1.00000
  Cu2 Cu 0.61827 0.50000 0.11827 1.00000
  Cu3 Cu 0.50000 0.88173 0.38173 1.00000
  Cu4 Cu 0.50000 0.11827 0.61827 1.00000
  Cu5 Cu 0.88173 0.38173 0.50000 1.00000
  Cu6 Cu 0.11827 0.61827 0.50000 1.00000
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