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Cd2In6Ag

Alexandria ALEX

Alex-ID: agm005643410 · Space group: C2/m (#12)

Basic Information

Formula
Cd2In6Ag
Alex-ID
agm005643410
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.31
ų
Cell a
6.6756
Å
Cell b
7.2952
Å
Cell c
10.0251
Å
α angle
90.00
°
β angle
105.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In6Ag
Cd
4.00 · 22.2%
In
12.00 · 66.7%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-41.4346
eV
Raw total energy
-41.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1751_spg12

Decomposition

CdIn6 CdAg

Computed at

2023-07-06 13:09:20.502010

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: agm005643410).

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 agm005643410
data_agm005643410
_cell_length_a     6.67563
_cell_length_b     7.29520
_cell_length_c     10.02510
_cell_angle_alpha  90.00000
_cell_angle_beta   105.56823
_cell_angle_gamma  90.00000
_cell_volume       470.31051
_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 0.05884 0.50051 0.85483 1.00000
  Cd2 Cd 0.44116 0.00051 0.64517 1.00000
  Cd3 Cd 0.55884 0.99949 0.35483 1.00000
  Cd4 Cd 0.94116 0.49949 0.14517 1.00000
  In1 In 0.88150 0.00026 0.18914 1.00000
  In2 In 0.78313 0.71297 0.59914 1.00000
  In3 In 0.71590 0.78760 0.90116 1.00000
  In4 In 0.78410 0.28760 0.59884 1.00000
  In5 In 0.71687 0.21297 0.90086 1.00000
  In6 In 0.61850 0.50026 0.31086 1.00000
  In7 In 0.11850 0.99974 0.81086 1.00000
  In8 In 0.21687 0.28703 0.40086 1.00000
  In9 In 0.28410 0.21240 0.09884 1.00000
  In10 In 0.21590 0.71240 0.40116 1.00000
  In11 In 0.28313 0.78703 0.09914 1.00000
  In12 In 0.38150 0.49974 0.68914 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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