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La4Ce2Sn3O2

Alexandria ALEX

Alex-ID: agm004489331 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Ce2Sn3O2
Alex-ID
agm004489331
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
316.65
ų
Cell a
4.9119
Å
Cell b
4.9119
Å
Cell c
13.5761
Å
α angle
100.42
°
β angle
100.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ce2Sn3O2
La
4.00 · 36.4%
Ce
2.00 · 18.2%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-1.5655
eV/atom
Corrected total energy
-70.7228
eV
Raw total energy
-69.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8777
Total magnetisation
1.7893
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Ce3SnO La5Sn4 CeO La5Sn3O

Computed at

2022-06-18 07:02:21.514166

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: agm004489331).

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 agm004489331
data_agm004489331
_cell_length_a     4.91195
_cell_length_b     4.91195
_cell_length_c     13.57612
_cell_angle_alpha  100.42242
_cell_angle_beta   100.42242
_cell_angle_gamma  90.00000
_cell_volume       316.65308
_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
  La1 La 0.41699 0.91699 0.83398 1.00000
  La2 La 0.91699 0.41699 0.83398 1.00000
  La3 La 0.08301 0.58301 0.16602 1.00000
  La4 La 0.58301 0.08301 0.16602 1.00000
  Ce1 Ce 0.30433 0.30432 0.60865 1.00000
  Ce2 Ce 0.69567 0.69568 0.39135 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17803 0.17803 0.35607 1.00000
  Sn3 Sn 0.82197 0.82197 0.64393 1.00000
  O1 O 0.39342 0.39342 0.78683 1.00000
  O2 O 0.60658 0.60658 0.21317 1.00000
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