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Cd6Ag

Alexandria ALEX

Alex-ID: agm089461536 · Space group: R-3 (#148)

Basic Information

Formula
Cd6Ag
Alex-ID
agm089461536
Elements
2
Sites
7
Space group
R-3 (#148)
Crystal system
trigonal
Volume
151.17
ų
Cell a
5.3870
Å
Cell b
5.3870
Å
Cell c
5.3870
Å
α angle
98.09
°
β angle
98.09
°
γ angle
98.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Ag
Cd
6.00 · 85.7%
Ag
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-8.4185
eV
Raw total energy
-8.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_3_spg148

Decomposition

Cd2Ag Cd

Computed at

2025-03-26 15:14:20.717236

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: agm089461536).

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 agm089461536
data_agm089461536
_cell_length_a     5.38699
_cell_length_b     5.38699
_cell_length_c     5.38699
_cell_angle_alpha  98.08549
_cell_angle_beta   98.08549
_cell_angle_gamma  98.08549
_cell_volume       151.17005
_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 0.13387 0.99574 0.42407 1.00000
  Cd2 Cd 0.71643 0.28767 0.57836 1.00000
  Cd3 Cd 0.42407 0.13387 0.99574 1.00000
  Cd4 Cd 0.57836 0.71643 0.28767 1.00000
  Cd5 Cd 0.28767 0.57836 0.71643 1.00000
  Cd6 Cd 0.99574 0.42407 0.13387 1.00000
  Ag1 Ag 0.85588 0.85588 0.85588 1.00000
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