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Cd4InAg

Alexandria ALEX

Alex-ID: agm005759485 · Space group: C2/c (#15)

Basic Information

Formula
Cd4InAg
Alex-ID
agm005759485
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
271.93
ų
Cell a
6.3132
Å
Cell b
6.3131
Å
Cell c
8.8538
Å
α angle
102.89
°
β angle
102.89
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4InAg
Cd
8.00 · 66.7%
In
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-18.3964
eV
Raw total energy
-18.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
2.8604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1124_spg70

Decomposition

Cd4In3 Cd2Ag Cd

Computed at

2023-07-26 21:24:26.214847

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: agm005759485).

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 agm005759485
data_agm005759485
_cell_length_a     6.31319
_cell_length_b     6.31311
_cell_length_c     8.85384
_cell_angle_alpha  102.89204
_cell_angle_beta   102.89129
_cell_angle_gamma  120.40893
_cell_volume       271.93288
_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 0.12045 0.84397 0.57861 1.00000
  Cd2 Cd 0.15604 0.87955 0.92140 1.00000
  Cd3 Cd 0.38793 0.62251 0.41580 1.00000
  Cd4 Cd 0.37750 0.61206 0.08421 1.00000
  Cd5 Cd 0.87955 0.15603 0.42139 1.00000
  Cd6 Cd 0.61207 0.37749 0.58420 1.00000
  Cd7 Cd 0.84396 0.12045 0.07860 1.00000
  Cd8 Cd 0.62250 0.38794 0.91579 1.00000
  In1 In 0.88124 0.11877 0.75000 1.00000
  In2 In 0.11876 0.88123 0.25000 1.00000
  Ag1 Ag 0.37739 0.62260 0.74999 1.00000
  Ag2 Ag 0.62261 0.37740 0.25000 1.00000
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