Navigation

HEAS Data Platform · Materials Science Database

Cd2Ag6Bi

Alexandria ALEX

Alex-ID: agm003501909 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Ag6Bi
Alex-ID
agm003501909
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.46
ų
Cell a
3.0990
Å
Cell b
8.4642
Å
Cell c
8.4642
Å
α angle
57.89
°
β angle
81.66
°
γ angle
81.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag6Bi
Cd
2.00 · 22.2%
Ag
6.00 · 66.7%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0580
eV/atom
Corrected total energy
-22.3136
eV
Raw total energy
-22.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

CdAg3 Bi

Computed at

2022-02-23 08:51:16.322863

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: agm003501909).

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 agm003501909
data_agm003501909
_cell_length_a     3.09901
_cell_length_b     8.46422
_cell_length_c     8.46422
_cell_angle_alpha  57.89063
_cell_angle_beta   81.66062
_cell_angle_gamma  81.66062
_cell_volume       185.45967
_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 0.12885 0.34917 0.34917 1.00000
  Cd2 Cd 0.87115 0.65082 0.65082 1.00000
  Ag1 Ag 0.32132 0.99695 0.35410 1.00000
  Ag2 Ag 0.67868 0.00305 0.64590 1.00000
  Ag3 Ag 0.67868 0.64590 0.00305 1.00000
  Ag4 Ag 0.50000 0.33139 0.66861 1.00000
  Ag5 Ag 0.50000 0.66861 0.33139 1.00000
  Ag6 Ag 0.32132 0.35410 0.99695 1.00000
  Bi1 Bi 1.00000 0.00000 0.00000 1.00000
Get direct link