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Li2Ce4Sb3O2

Alexandria ALEX

Alex-ID: agm004489482 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Ce4Sb3O2
Alex-ID
agm004489482
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
276.35
ų
Cell a
4.8081
Å
Cell b
4.8081
Å
Cell c
12.4284
Å
α angle
101.15
°
β angle
101.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce4Sb3O2
Li
2.00 · 18.2%
Ce
4.00 · 36.4%
Sb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
-1.5668
eV/atom
Corrected total energy
-67.0813
eV
Raw total energy
-65.6767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
19.3751
Total magnetisation
3.7655
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Li3CeSb2 Ce9(SbO)5 CeO

Computed at

2022-06-18 01:54:47.734259

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: agm004489482).

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 agm004489482
data_agm004489482
_cell_length_a     4.80805
_cell_length_b     4.80805
_cell_length_c     12.42837
_cell_angle_alpha  101.15305
_cell_angle_beta   101.15305
_cell_angle_gamma  90.00000
_cell_volume       276.35219
_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
  Li1 Li 0.30355 0.30355 0.60711 1.00000
  Li2 Li 0.69645 0.69645 0.39289 1.00000
  Ce1 Ce 0.40653 0.90653 0.81306 1.00000
  Ce2 Ce 0.90653 0.40653 0.81306 1.00000
  Ce3 Ce 0.09347 0.59347 0.18694 1.00000
  Ce4 Ce 0.59347 0.09347 0.18694 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.18277 0.18277 0.36554 1.00000
  Sb3 Sb 0.81723 0.81723 0.63446 1.00000
  O1 O 0.39578 0.39578 0.79156 1.00000
  O2 O 0.60422 0.60422 0.20844 1.00000
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