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Ca9Sn3O2

Alexandria ALEX

Alex-ID: agm005608943 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ca9Sn3O2
Alex-ID
agm005608943
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
355.38
ų
Cell a
6.9448
Å
Cell b
6.9449
Å
Cell c
8.5081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca9Sn3O2
Ca
9.00 · 64.3%
Sn
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.3860
eV/atom
Corrected total energy
-59.3473
eV
Raw total energy
-57.9428
eV

Electronic Structure

Indirect band gap
0.1504
eV
Direct band gap
0.1504
eV
DOS at Fermi level
2.8785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Ca3SnO Ca2Sn Ca

Computed at

2023-06-14 08:44:33.083856

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: agm005608943).

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 agm005608943
data_agm005608943
_cell_length_a     6.94485
_cell_length_b     6.94485
_cell_length_c     8.50814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       355.37853
_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 0.17039 0.82961 0.67212 1.00000
  Ca2 Ca 0.17039 0.34079 0.67212 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.82961 0.65921 0.32788 1.00000
  Ca5 Ca 0.34079 0.17039 0.32788 1.00000
  Ca6 Ca 0.65921 0.82961 0.67212 1.00000
  Ca7 Ca 0.82961 0.17039 0.32788 1.00000
  Ca8 Ca 0.00000 0.50000 0.00000 1.00000
  Ca9 Ca 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.66667 0.33333 0.66700 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.33333 0.66667 0.33300 1.00000
  O1 O 0.66667 0.33333 0.16398 1.00000
  O2 O 0.33333 0.66667 0.83602 1.00000
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