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CdSnTeO5

Alexandria ALEX

Alex-ID: agm005064166 · Space group: C2/c (#15)

Basic Information

Formula
CdSnTeO5
Alex-ID
agm005064166
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.32
ų
Cell a
5.8982
Å
Cell b
5.8982
Å
Cell c
8.3640
Å
α angle
110.13
°
β angle
110.13
°
γ angle
95.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSnTeO5
Cd
2.00 · 12.5%
Sn
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-1.5989
eV/atom
Corrected total energy
-91.3013
eV
Raw total energy
-84.2783
eV

Electronic Structure

Indirect band gap
1.6343
eV
Direct band gap
1.6509
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

Cd2SnO4 Cd2Te3O8 SnO2

Computed at

2022-07-12 23:12:12.818400

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: agm005064166).

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 agm005064166
data_agm005064166
_cell_length_a     5.89816
_cell_length_b     5.89816
_cell_length_c     8.36400
_cell_angle_alpha  110.13002
_cell_angle_beta   110.13002
_cell_angle_gamma  95.09230
_cell_volume       249.32065
_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 0.29790 0.70210 0.25000 1.00000
  Cd2 Cd 0.70210 0.29790 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.68776 0.31224 0.25000 1.00000
  Te2 Te 0.31224 0.68776 0.75000 1.00000
  O1 O 0.02697 0.97303 0.25000 1.00000
  O2 O 0.97303 0.02697 0.75000 1.00000
  O3 O 0.80021 0.27511 0.02558 1.00000
  O4 O 0.19979 0.72489 0.97442 1.00000
  O5 O 0.72489 0.19979 0.47442 1.00000
  O6 O 0.27511 0.80021 0.52558 1.00000
  O7 O 0.71240 0.66491 0.35464 1.00000
  O8 O 0.28760 0.33509 0.64536 1.00000
  O9 O 0.33509 0.28760 0.14536 1.00000
  O10 O 0.66491 0.71240 0.85464 1.00000
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