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LiCe4Ti4(Se2O5)2

Alexandria ALEX

Alex-ID: agm011018043 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiCe4Ti4(Se2O5)2
Alex-ID
agm011018043
Elements
5
Sites
23
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.57
ų
Cell a
12.0488
Å
Cell b
12.0488
Å
Cell c
5.6320
Å
α angle
89.69
°
β angle
89.69
°
γ angle
152.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe4Ti4(Se2O5)2
Li
1.00 · 4.3%
Ce
4.00 · 17.4%
Ti
4.00 · 17.4%
Se
4.00 · 17.4%
O
10.00 · 43.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-3.0149
eV/atom
Corrected total energy
-190.1169
eV
Raw total energy
-183.0940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
30.3394
Total magnetisation
4.5827
μB

Additional Information

Prototype ID

AB4C4D4E10_0_spg12

Decomposition

Ce2Ti2Se2O5 Ce4Ti(SeO)4 LiTi2O4

Computed at

2024-05-10 03:31:17.235545

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: agm011018043).

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 agm011018043
data_agm011018043
_cell_length_a     12.04875
_cell_length_b     12.04875
_cell_length_c     5.63195
_cell_angle_alpha  89.68596
_cell_angle_beta   89.68596
_cell_angle_gamma  152.96174
_cell_volume       371.56860
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.90416 0.59152 0.25221 1.00000
  Ce2 Ce 0.59152 0.90416 0.25221 1.00000
  Ce3 Ce 0.40848 0.09584 0.74779 1.00000
  Ce4 Ce 0.09584 0.40848 0.74779 1.00000
  Ti1 Ti 0.16543 0.32348 0.24450 1.00000
  Ti2 Ti 0.32348 0.16543 0.24450 1.00000
  Ti3 Ti 0.67652 0.83457 0.75550 1.00000
  Ti4 Ti 0.83457 0.67652 0.75550 1.00000
  Se1 Se 0.04645 0.45277 0.24954 1.00000
  Se2 Se 0.45277 0.04645 0.24954 1.00000
  Se3 Se 0.54723 0.95355 0.75046 1.00000
  Se4 Se 0.95355 0.54723 0.75046 1.00000
  O1 O 0.40363 0.59637 0.00000 1.00000
  O2 O 0.25835 0.25835 0.25839 1.00000
  O3 O 0.09319 0.90681 0.00000 1.00000
  O4 O 0.58833 0.41167 0.50000 1.00000
  O5 O 0.74165 0.74165 0.74161 1.00000
  O6 O 0.90365 0.09635 0.50000 1.00000
  O7 O 0.90681 0.09319 0.00000 1.00000
  O8 O 0.59637 0.40363 0.00000 1.00000
  O9 O 0.09635 0.90365 0.50000 1.00000
  O10 O 0.41167 0.58833 0.50000 1.00000
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