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Cd2Ag3SnO6

Alexandria ALEX

Alex-ID: agm019016546 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Ag3SnO6
Alex-ID
agm019016546
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.41
ų
Cell a
5.8806
Å
Cell b
5.8806
Å
Cell c
6.6567
Å
α angle
81.38
°
β angle
81.38
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag3SnO6
Cd
2.00 · 16.7%
Ag
3.00 · 25.0%
Sn
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.1419
eV/atom
Corrected total energy
-57.8554
eV
Raw total energy
-53.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2221
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_272_spg162

Decomposition

Ag2O Cd2SnO4 AgO

Computed at

2024-09-13 12:52:51.164946

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: agm019016546).

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 agm019016546
data_agm019016546
_cell_length_a     5.88058
_cell_length_b     5.88058
_cell_length_c     6.65670
_cell_angle_alpha  81.37694
_cell_angle_beta   81.37694
_cell_angle_gamma  120.35095
_cell_volume       189.40591
_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 0.33314 0.66686 0.50000 1.00000
  Cd2 Cd 0.66686 0.33314 0.50000 1.00000
  Ag1 Ag 0.14545 0.85455 0.00000 1.00000
  Ag2 Ag 0.85455 0.14545 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.05980 0.75582 0.32485 1.00000
  O2 O 0.63431 0.63431 0.67558 1.00000
  O3 O 0.94020 0.24418 0.67515 1.00000
  O4 O 0.75582 0.05980 0.32485 1.00000
  O5 O 0.36569 0.36569 0.32442 1.00000
  O6 O 0.24418 0.94020 0.67515 1.00000
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