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Ca(Cd2Cu)4

Alexandria ALEX

Alex-ID: agm003671845 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(Cd2Cu)4
Alex-ID
agm003671845
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.16
ų
Cell a
5.4010
Å
Cell b
7.3346
Å
Cell c
7.3346
Å
α angle
82.21
°
β angle
68.40
°
γ angle
68.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Cd2Cu)4
Ca
1.00 · 7.7%
Cd
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.0537
eV/atom
Corrected total energy
-26.7285
eV
Raw total energy
-26.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.6570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

CaCd6 Cu Cd

Computed at

2022-04-28 02:42:00.318231

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: agm003671845).

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 agm003671845
data_agm003671845
_cell_length_a     5.40102
_cell_length_b     7.33455
_cell_length_c     7.33455
_cell_angle_alpha  82.20878
_cell_angle_beta   68.39597
_cell_angle_gamma  68.39597
_cell_volume       251.16304
_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 0.00000 1.00000
  Cd1 Cd 0.00000 0.34033 0.65967 1.00000
  Cd2 Cd 1.00000 0.65967 0.34033 1.00000
  Cd3 Cd 0.34033 0.65967 0.65967 1.00000
  Cd4 Cd 0.65967 0.34033 0.34033 1.00000
  Cd5 Cd 0.50000 0.78243 0.21757 1.00000
  Cd6 Cd 0.50000 0.21757 0.78243 1.00000
  Cd7 Cd 0.28243 0.21757 0.21757 1.00000
  Cd8 Cd 0.71757 0.78243 0.78243 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
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