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Cd2Sn(AuO2)3

Alexandria ALEX

Alex-ID: agm024286218 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Sn(AuO2)3
Alex-ID
agm024286218
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.30
ų
Cell a
5.9031
Å
Cell b
5.9031
Å
Cell c
6.5938
Å
α angle
81.26
°
β angle
81.26
°
γ angle
120.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Sn(AuO2)3
Cd
2.00 · 16.7%
Sn
1.00 · 8.3%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.1246
eV/atom
Corrected total energy
-58.9269
eV
Raw total energy
-54.7132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cd2SnO4 Au2O3 Au

Computed at

2024-11-08 12:48:57.660742

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: agm024286218).

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 agm024286218
data_agm024286218
_cell_length_a     5.90306
_cell_length_b     5.90306
_cell_length_c     6.59384
_cell_angle_alpha  81.25574
_cell_angle_beta   81.25574
_cell_angle_gamma  120.57006
_cell_volume       188.29940
_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 0.33291 0.66709 0.50000 1.00000
  Cd2 Cd 0.66709 0.33291 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.14473 0.85527 0.00000 1.00000
  Au2 Au 0.85527 0.14473 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  O1 O 0.06032 0.75715 0.32434 1.00000
  O2 O 0.63282 0.63282 0.67577 1.00000
  O3 O 0.93968 0.24285 0.67566 1.00000
  O4 O 0.75715 0.06032 0.32434 1.00000
  O5 O 0.36718 0.36718 0.32423 1.00000
  O6 O 0.24285 0.93968 0.67566 1.00000
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