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CaSnO2

Alexandria ALEX

Alex-ID: agm005282628 · Space group: P-1 (#2)

Basic Information

Formula
CaSnO2
Alex-ID
agm005282628
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.99
ų
Cell a
3.5118
Å
Cell b
9.2157
Å
Cell c
10.3696
Å
α angle
88.61
°
β angle
86.83
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSnO2
Ca
4.00 · 25.0%
Sn
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
-2.3151
eV/atom
Corrected total energy
-100.7261
eV
Raw total energy
-95.1077
eV

Electronic Structure

Indirect band gap
1.5754
eV
Direct band gap
1.8914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7041_spg2

Decomposition

Ca2SnO4 Sn

Computed at

2023-05-07 13:57:57.824391

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: agm005282628).

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 agm005282628
data_agm005282628
_cell_length_a     3.51179
_cell_length_b     9.21571
_cell_length_c     10.36959
_cell_angle_alpha  88.60544
_cell_angle_beta   86.83402
_cell_angle_gamma  75.22671
_cell_volume       323.99040
_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 0.64973 0.14435 0.06214 1.00000
  Ca2 Ca 0.34719 0.88403 0.91751 1.00000
  Ca3 Ca 0.03405 0.21120 0.73175 1.00000
  Ca4 Ca 0.96272 0.81726 0.24797 1.00000
  Sn1 Sn 0.71773 0.48122 0.15185 1.00000
  Sn2 Sn 0.31526 0.18621 0.38211 1.00000
  Sn3 Sn 0.68163 0.84251 0.59726 1.00000
  Sn4 Sn 0.27921 0.54751 0.82747 1.00000
  O1 O 0.71974 0.68076 0.74722 1.00000
  O2 O 0.56026 0.66291 0.26359 1.00000
  O3 O 0.43654 0.36550 0.71615 1.00000
  O4 O 0.27737 0.34771 0.23192 1.00000
  O5 O 0.82521 0.88914 0.04779 1.00000
  O6 O 0.89631 0.08033 0.29125 1.00000
  O7 O 0.17170 0.13920 0.93188 1.00000
  O8 O 0.10068 0.94818 0.68825 1.00000
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