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Cd4In2Ag3

Alexandria ALEX

Alex-ID: agm005652024 · Space group: C2/c (#15)

Basic Information

Formula
Cd4In2Ag3
Alex-ID
agm005652024
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
387.57
ų
Cell a
5.3460
Å
Cell b
8.7100
Å
Cell c
8.7101
Å
α angle
76.25
°
β angle
81.89
°
γ angle
81.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4In2Ag3
Cd
8.00 · 44.4%
In
4.00 · 22.2%
Ag
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-35.0874
eV
Raw total energy
-35.0874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
4.5907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

CdIn6 Cd8Ag5 CdAg

Computed at

2023-06-26 16:34:06.370826

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: agm005652024).

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 agm005652024
data_agm005652024
_cell_length_a     5.34602
_cell_length_b     8.71002
_cell_length_c     8.71012
_cell_angle_alpha  76.25206
_cell_angle_beta   81.89145
_cell_angle_gamma  81.89304
_cell_volume       387.57429
_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 0.52836 0.06220 0.82333 1.00000
  Cd2 Cd 0.97164 0.17667 0.93780 1.00000
  Cd3 Cd 0.47164 0.93780 0.17667 1.00000
  Cd4 Cd 0.02836 0.82333 0.06220 1.00000
  Cd5 Cd 0.64454 0.85139 0.60000 1.00000
  Cd6 Cd 0.85546 0.40000 0.14861 1.00000
  Cd7 Cd 0.35546 0.14861 0.40000 1.00000
  Cd8 Cd 0.14454 0.60000 0.85139 1.00000
  In1 In 0.19335 0.73561 0.48862 1.00000
  In2 In 0.30665 0.51138 0.26439 1.00000
  In3 In 0.80665 0.26439 0.51138 1.00000
  In4 In 0.69335 0.48862 0.73561 1.00000
  Ag1 Ag 0.08757 0.96435 0.70744 1.00000
  Ag2 Ag 0.41242 0.29256 0.03565 1.00000
  Ag3 Ag 0.91243 0.03565 0.29256 1.00000
  Ag4 Ag 0.58758 0.70744 0.96435 1.00000
  Ag5 Ag 0.25000 0.35771 0.64229 1.00000
  Ag6 Ag 0.75000 0.64229 0.35771 1.00000
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