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Ca(SnO2)2

Alexandria ALEX

Alex-ID: agm003214616 · Space group: Imma (#74)

Basic Information

Formula
Ca(SnO2)2
Alex-ID
agm003214616
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
223.17
ų
Cell a
6.7820
Å
Cell b
6.7820
Å
Cell c
6.7820
Å
α angle
124.17
°
β angle
112.35
°
γ angle
93.33
°

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
0.0685
eV/atom
Formation energy
-2.3149
eV/atom
Corrected total energy
-92.0893
eV
Raw total energy
-86.4710
eV

Electronic Structure

Indirect band gap
1.6147
eV
Direct band gap
1.9056
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

CaSnO3 SnO

Computed at

2021-12-05 17:11:44.052264

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: agm003214616).

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 agm003214616
data_agm003214616
_cell_length_a     6.78203
_cell_length_b     6.78203
_cell_length_c     6.78203
_cell_angle_alpha  124.16511
_cell_angle_beta   112.35068
_cell_angle_gamma  93.33340
_cell_volume       223.16767
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.62308 0.87308 0.75000 1.00000
  Sn2 Sn 0.37692 0.12692 0.25000 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22968 0.23672 0.50704 1.00000
  O2 O 0.18778 0.25309 0.93469 1.00000
  O3 O 0.22968 0.72264 0.99296 1.00000
  O4 O 0.81840 0.25309 0.56531 1.00000
  O5 O 0.18160 0.74691 0.43469 1.00000
  O6 O 0.81222 0.74691 0.06531 1.00000
  O7 O 0.77032 0.27736 0.00704 1.00000
  O8 O 0.77032 0.76328 0.49296 1.00000
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