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Ca2Sm4Sn3O2

Alexandria ALEX

Alex-ID: agm004489313 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Sm4Sn3O2
Alex-ID
agm004489313
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
294.39
ų
Cell a
4.8341
Å
Cell b
4.8341
Å
Cell c
13.0533
Å
α angle
100.67
°
β angle
100.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm4Sn3O2
Ca
2.00 · 18.2%
Sm
4.00 · 36.4%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-1.6130
eV/atom
Corrected total energy
-62.5664
eV
Raw total energy
-61.1619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
2.6188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Sm5Sn3O Ca3SnO SmSn Sm2O3

Computed at

2022-06-18 11:39:41.852146

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: agm004489313).

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 agm004489313
data_agm004489313
_cell_length_a     4.83405
_cell_length_b     4.83405
_cell_length_c     13.05333
_cell_angle_alpha  100.67079
_cell_angle_beta   100.67079
_cell_angle_gamma  90.00000
_cell_volume       294.38716
_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 0.30352 0.30352 0.60703 1.00000
  Ca2 Ca 0.69648 0.69648 0.39297 1.00000
  Sm1 Sm 0.41336 0.91336 0.82671 1.00000
  Sm2 Sm 0.91336 0.41336 0.82671 1.00000
  Sm3 Sm 0.08664 0.58664 0.17329 1.00000
  Sm4 Sm 0.58664 0.08664 0.17329 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17388 0.17388 0.34775 1.00000
  Sn3 Sn 0.82612 0.82612 0.65225 1.00000
  O1 O 0.40172 0.40172 0.80343 1.00000
  O2 O 0.59828 0.59828 0.19657 1.00000
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