Navigation

HEAS Data Platform · Materials Science Database

CdSn3Au2

Alexandria ALEX

Alex-ID: agm012552866 · Space group: R3m (#160)

Basic Information

Formula
CdSn3Au2
Alex-ID
agm012552866
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
150.92
ų
Cell a
8.4845
Å
Cell b
8.4845
Å
Cell c
8.4845
Å
α angle
31.83
°
β angle
31.83
°
γ angle
31.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn3Au2
Cd
1.00 · 16.7%
Sn
3.00 · 50.0%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.1559
eV/atom
Corrected total energy
-20.4225
eV
Raw total energy
-20.4225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
1.8764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

Sn2Au CdSnAu

Computed at

2024-12-05 00:44:18

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: agm012552866).

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 agm012552866
data_agm012552866
_cell_length_a     8.48452
_cell_length_b     8.48452
_cell_length_c     8.48452
_cell_angle_alpha  31.83178
_cell_angle_beta   31.83178
_cell_angle_gamma  31.83178
_cell_volume       150.92009
_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 0.37845 0.37845 0.37845 1.00000
  Sn1 Sn 0.11898 0.11898 0.11898 1.00000
  Sn2 Sn 0.62596 0.62596 0.62596 1.00000
  Sn3 Sn 0.87799 0.87799 0.87799 1.00000
  Au1 Au 0.00004 0.00004 0.00004 1.00000
  Au2 Au 0.49949 0.49949 0.49949 1.00000
Get direct link