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Cd7(InAg)2

Alexandria ALEX

Alex-ID: agm003326258 · Space group: C2/m (#12)

Basic Information

Formula
Cd7(InAg)2
Alex-ID
agm003326258
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.22
ų
Cell a
8.8048
Å
Cell b
5.6626
Å
Cell c
5.6626
Å
α angle
114.06
°
β angle
83.54
°
γ angle
83.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7(InAg)2
Cd
7.00 · 63.6%
In
2.00 · 18.2%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
0.0309
eV/atom
Corrected total energy
-17.3663
eV
Raw total energy
-17.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
2.4333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_232_spg12

Decomposition

Cd4In3 Cd2Ag Cd

Computed at

2022-01-22 06:01:32.934212

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: agm003326258).

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 agm003326258
data_agm003326258
_cell_length_a     8.80480
_cell_length_b     5.66260
_cell_length_c     5.66260
_cell_angle_alpha  114.05884
_cell_angle_beta   83.53527
_cell_angle_gamma  83.53527
_cell_volume       252.22238
_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 0.15665 0.09358 0.54835 1.00000
  Cd2 Cd 0.84335 0.45165 0.90642 1.00000
  Cd3 Cd 0.84335 0.90642 0.45165 1.00000
  Cd4 Cd 0.15665 0.54835 0.09358 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Cd6 Cd 0.66443 0.95977 0.95977 1.00000
  Cd7 Cd 0.33557 0.04023 0.04023 1.00000
  In1 In 0.50000 0.30679 0.69320 1.00000
  In2 In 0.50000 0.69320 0.30679 1.00000
  Ag1 Ag 0.76531 0.41379 0.41379 1.00000
  Ag2 Ag 0.23469 0.58621 0.58621 1.00000
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