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Ca(SnO2)2

Alexandria ALEX

Alex-ID: agm005258732 · Space group: Cmcm (#63)

Basic Information

Formula
Ca(SnO2)2
Alex-ID
agm005258732
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
201.19
ų
Cell a
5.7295
Å
Cell b
5.7295
Å
Cell c
11.0180
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SnO2)2
Ca
2.00 · 14.3%
Sn
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
-2.1029
eV/atom
Corrected total energy
-89.1222
eV
Raw total energy
-83.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0646
eV
DOS at Fermi level
2.9207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

CaSnO3 SnO

Computed at

2023-05-06 18:34:44.463126

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: agm005258732).

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 agm005258732
data_agm005258732
_cell_length_a     5.72949
_cell_length_b     5.72949
_cell_length_c     11.01803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.20244
_cell_volume       201.19352
_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
  Ca1 Ca 0.60999 0.39001 0.25000 1.00000
  Ca2 Ca 0.39001 0.60999 0.75000 1.00000
  Sn1 Sn 0.13137 0.86863 0.57293 1.00000
  Sn2 Sn 0.86863 0.13137 0.42707 1.00000
  Sn3 Sn 0.13137 0.86863 0.92707 1.00000
  Sn4 Sn 0.86863 0.13137 0.07293 1.00000
  O1 O 0.77200 0.22800 0.88847 1.00000
  O2 O 0.22800 0.77200 0.11153 1.00000
  O3 O 0.22800 0.77200 0.38847 1.00000
  O4 O 0.77200 0.22800 0.61153 1.00000
  O5 O 0.04186 0.95814 0.75000 1.00000
  O6 O 0.95814 0.04186 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
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