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CdAg4

Alexandria ALEX

Alex-ID: agm005526892 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
CdAg4
Alex-ID
agm005526892
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
422.20
ų
Cell a
8.1855
Å
Cell b
8.1855
Å
Cell c
8.1855
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg4
Ag
16.00 · 80.0%
Cd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
0.2103
eV/atom
Corrected total energy
-45.1089
eV
Raw total energy
-45.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

CdAg3 Ag

Computed at

2023-08-15 12:34:13

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: agm005526892).

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 agm005526892
data_agm005526892
_cell_length_a     8.18554
_cell_length_b     8.18554
_cell_length_c     8.18554
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       422.20273
_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
  Ag1 Ag 0.32401 0.32401 0.32401 1.00000
  Ag2 Ag 1.00000 1.00000 0.67599 1.00000
  Ag3 Ag 1.00000 0.67599 1.00000 1.00000
  Ag4 Ag 0.67599 0.00000 0.00000 1.00000
  Ag5 Ag 0.00000 0.34589 0.34589 1.00000
  Ag6 Ag 1.00000 0.65411 0.65411 1.00000
  Ag7 Ag 0.34589 0.00000 0.34589 1.00000
  Ag8 Ag 0.65411 1.00000 0.65411 1.00000
  Ag9 Ag 0.34589 0.34589 0.00000 1.00000
  Ag10 Ag 0.65411 0.65411 1.00000 1.00000
  Ag11 Ag 0.50000 0.25000 0.74998 1.00000
  Ag12 Ag 0.50000 0.75002 0.25000 1.00000
  Ag13 Ag 0.74998 0.50000 0.25000 1.00000
  Ag14 Ag 0.25000 0.50000 0.75002 1.00000
  Ag15 Ag 0.25000 0.74998 0.50000 1.00000
  Ag16 Ag 0.75002 0.25000 0.50000 1.00000
  Cd1 Cd 0.66573 0.66573 0.66573 1.00000
  Cd2 Cd 1.00000 1.00000 0.33427 1.00000
  Cd3 Cd 1.00000 0.33427 1.00000 1.00000
  Cd4 Cd 0.33427 0.00000 0.00000 1.00000
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