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Ca3Sn2O7

Alexandria ALEX

Alex-ID: agm003229869 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ca3Sn2O7
Alex-ID
agm003229869
Elements
3
Sites
24
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
324.26
ų
Cell a
10.3069
Å
Cell b
10.3069
Å
Cell c
5.8028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sn2O7
Ca
6.00 · 25.0%
Sn
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-2.7747
eV/atom
Corrected total energy
-164.0321
eV
Raw total energy
-154.2000
eV

Electronic Structure

Indirect band gap
2.5391
eV
Direct band gap
2.5391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_17_spg36

Decomposition

CaSnO3 Ca2SnO4

Computed at

2021-12-20 14:51:46.614117

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: agm003229869).

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 agm003229869
data_agm003229869
_cell_length_a     10.30686
_cell_length_b     10.30686
_cell_length_c     5.80285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.26293
_cell_volume       324.26349
_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 0.23493 0.23493 0.30489 1.00000
  Ca2 Ca 0.76507 0.76507 0.80489 1.00000
  Ca3 Ca 0.04876 0.43270 0.19128 1.00000
  Ca4 Ca 0.95124 0.56730 0.69128 1.00000
  Ca5 Ca 0.43270 0.04876 0.19128 1.00000
  Ca6 Ca 0.56730 0.95124 0.69128 1.00000
  Sn1 Sn 0.84944 0.64810 0.24968 1.00000
  Sn2 Sn 0.15056 0.35190 0.74968 1.00000
  Sn3 Sn 0.35190 0.15056 0.74968 1.00000
  Sn4 Sn 0.64810 0.84944 0.24968 1.00000
  O1 O 0.64335 0.04475 0.28922 1.00000
  O2 O 0.35665 0.95525 0.78922 1.00000
  O3 O 0.95525 0.35665 0.78922 1.00000
  O4 O 0.04475 0.64335 0.28922 1.00000
  O5 O 0.42885 0.67511 0.95270 1.00000
  O6 O 0.57115 0.32489 0.45270 1.00000
  O7 O 0.32489 0.57115 0.45270 1.00000
  O8 O 0.67511 0.42885 0.95270 1.00000
  O9 O 0.97571 0.13130 0.05103 1.00000
  O10 O 0.02429 0.86870 0.55103 1.00000
  O11 O 0.64105 0.64105 0.20729 1.00000
  O12 O 0.35895 0.35895 0.70729 1.00000
  O13 O 0.13130 0.97571 0.05103 1.00000
  O14 O 0.86870 0.02429 0.55103 1.00000
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