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Cd4InAg7

Alexandria ALEX

Alex-ID: agm003665635 · Space group: C2/m (#12)

Basic Information

Formula
Cd4InAg7
Alex-ID
agm003665635
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.19
ų
Cell a
5.1606
Å
Cell b
9.6292
Å
Cell c
5.8846
Å
α angle
82.82
°
β angle
63.99
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4InAg7
Cd
4.00 · 33.3%
In
1.00 · 8.3%
Ag
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
0.0773
eV/atom
Corrected total energy
-25.4949
eV
Raw total energy
-25.4949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
3.1122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

CdAg3 In CdAg

Computed at

2022-04-08 14:32:23.213702

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: agm003665635).

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 agm003665635
data_agm003665635
_cell_length_a     5.16056
_cell_length_b     9.62921
_cell_length_c     5.88461
_cell_angle_alpha  82.81586
_cell_angle_beta   63.99309
_cell_angle_gamma  74.45687
_cell_volume       253.18768
_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 0.59560 0.22966 0.57914 1.00000
  Cd2 Cd 0.40440 0.77034 0.42086 1.00000
  Cd3 Cd 0.73361 0.68620 0.84659 1.00000
  Cd4 Cd 0.26639 0.31380 0.15341 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.79246 0.91706 0.49802 1.00000
  Ag2 Ag 0.20754 0.08294 0.50198 1.00000
  Ag3 Ag 0.04266 0.62484 0.28983 1.00000
  Ag4 Ag 0.95734 0.37516 0.71017 1.00000
  Ag5 Ag 0.35094 0.52905 0.76907 1.00000
  Ag6 Ag 0.50000 0.00000 0.00000 1.00000
  Ag7 Ag 0.64906 0.47095 0.23093 1.00000
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