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Cd8In6Cu

Alexandria ALEX

Alex-ID: agm072135159 · Space group: R-3 (#148)

Basic Information

Formula
Cd8In6Cu
Alex-ID
agm072135159
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
372.12
ų
Cell a
7.6651
Å
Cell b
7.6651
Å
Cell c
7.6651
Å
α angle
67.94
°
β angle
67.94
°
γ angle
67.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8In6Cu
Cd
8.00 · 53.3%
In
6.00 · 40.0%
Cu
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
0.0847
eV/atom
Corrected total energy
-26.8958
eV
Raw total energy
-26.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Cd4In3 Cu

Computed at

2024-10-05 23:34:14.902358

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: agm072135159).

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 agm072135159
data_agm072135159
_cell_length_a     7.66513
_cell_length_b     7.66513
_cell_length_c     7.66513
_cell_angle_alpha  67.93740
_cell_angle_beta   67.93740
_cell_angle_gamma  67.93740
_cell_volume       372.11745
_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
  Cd1 Cd 0.25248 0.25248 0.25248 1.00000
  Cd2 Cd 0.74752 0.74752 0.74752 1.00000
  Cd3 Cd 0.89201 0.04740 0.35144 1.00000
  Cd4 Cd 0.35144 0.89201 0.04740 1.00000
  Cd5 Cd 0.04740 0.35144 0.89201 1.00000
  Cd6 Cd 0.10799 0.95260 0.64856 1.00000
  Cd7 Cd 0.64856 0.10799 0.95260 1.00000
  Cd8 Cd 0.95260 0.64856 0.10799 1.00000
  In1 In 0.17340 0.61428 0.44722 1.00000
  In2 In 0.44722 0.17340 0.61428 1.00000
  In3 In 0.61428 0.44722 0.17340 1.00000
  In4 In 0.82660 0.38572 0.55278 1.00000
  In5 In 0.55278 0.82660 0.38572 1.00000
  In6 In 0.38572 0.55278 0.82660 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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