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CdIn6

Alexandria ALEX

Alex-ID: agm017139022 · Space group: P-1 (#2)

Basic Information

Formula
CdIn6
Alex-ID
agm017139022
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.16
ų
Cell a
4.6440
Å
Cell b
5.8301
Å
Cell c
7.3713
Å
α angle
87.96
°
β angle
90.90
°
γ angle
111.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn6
Cd
1.00 · 14.3%
In
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-17.2098
eV
Raw total energy
-17.2098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0849
eV
DOS at Fermi level
1.9661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_2_spg12

Decomposition

CdIn6

Computed at

2025-04-30 16:43:19

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: agm017139022).

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 agm017139022
data_agm017139022
_cell_length_a     4.64403
_cell_length_b     5.83010
_cell_length_c     7.37126
_cell_angle_alpha  87.95895
_cell_angle_beta   90.89960
_cell_angle_gamma  111.03581
_cell_volume       186.15870
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.42929 0.86088 0.72139 1.00000
  In2 In 0.57071 0.13912 0.27861 1.00000
  In3 In 0.71562 0.43063 0.85933 1.00000
  In4 In 0.28438 0.56937 0.14067 1.00000
  In5 In 0.85634 0.71540 0.42603 1.00000
  In6 In 0.14366 0.28460 0.57397 1.00000
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