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Cd5(InAg6)2

Alexandria ALEX

Alex-ID: agm005643428 · Space group: C2/m (#12)

Basic Information

Formula
Cd5(InAg6)2
Alex-ID
agm005643428
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.52
ų
Cell a
7.9629
Å
Cell b
7.9629
Å
Cell c
7.8220
Å
α angle
107.54
°
β angle
108.37
°
γ angle
113.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(InAg6)2
Cd
5.00 · 26.3%
In
2.00 · 10.5%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
0.0069
eV/atom
Corrected total energy
-44.2401
eV
Raw total energy
-44.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
4.4123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_188_spg12

Decomposition

CdAg3 In CdAg

Computed at

2023-06-23 02:09:12.642309

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: agm005643428).

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 agm005643428
data_agm005643428
_cell_length_a     7.96294
_cell_length_b     7.96294
_cell_length_c     7.82195
_cell_angle_alpha  107.53647
_cell_angle_beta   108.36714
_cell_angle_gamma  113.23458
_cell_volume       377.52413
_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 0.61436 0.30131 0.91567 1.00000
  Cd2 Cd 0.94161 0.31191 0.25351 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.05839 0.68809 0.74649 1.00000
  Cd5 Cd 0.38564 0.69869 0.08433 1.00000
  In1 In 0.25121 0.25121 1.00000 1.00000
  In2 In 0.74879 0.74879 0.00000 1.00000
  Ag1 Ag 0.81966 0.89715 0.71681 1.00000
  Ag2 Ag 0.61928 0.42870 0.59936 1.00000
  Ag3 Ag 0.17066 0.98008 0.59936 1.00000
  Ag4 Ag 0.06176 0.67238 0.19467 1.00000
  Ag5 Ag 0.52229 0.13290 0.19467 1.00000
  Ag6 Ag 0.74091 0.59130 0.33221 1.00000
  Ag7 Ag 0.25909 0.40870 0.66779 1.00000
  Ag8 Ag 0.93824 0.32762 0.80533 1.00000
  Ag9 Ag 0.47771 0.86710 0.80533 1.00000
  Ag10 Ag 0.38072 0.57130 0.40064 1.00000
  Ag11 Ag 0.82934 0.01992 0.40064 1.00000
  Ag12 Ag 0.18034 0.10285 0.28319 1.00000
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