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Ce4Ti4Se4O9

Alexandria ALEX

Alex-ID: agm018028883 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ce4Ti4Se4O9
Alex-ID
agm018028883
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
331.08
ų
Cell a
9.4219
Å
Cell b
9.4219
Å
Cell c
13.3040
Å
α angle
46.27
°
β angle
133.73
°
γ angle
156.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ti4Se4O9
Ce
4.00 · 19.0%
Ti
4.00 · 19.0%
Se
4.00 · 19.0%
O
9.00 · 42.9%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-3.0091
eV/atom
Corrected total energy
-177.0925
eV
Raw total energy
-170.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
25.2030
Total magnetisation
5.1742
μB

Additional Information

Prototype ID

A4B4C4D9_0_spg8

Decomposition

Ce4Ti(SeO)4 Ti3O5

Computed at

2025-01-30 15:20:07

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: agm018028883).

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 agm018028883
data_agm018028883
_cell_length_a     9.42194
_cell_length_b     9.42194
_cell_length_c     13.30396
_cell_angle_alpha  46.27455
_cell_angle_beta   133.72545
_cell_angle_gamma  156.69091
_cell_volume       331.07924
_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
  Ce1 Ce 0.29984 0.70016 0.16470 1.00000
  Ce2 Ce 0.70541 0.29459 0.84689 1.00000
  Ce3 Ce 0.15394 0.84606 0.31098 1.00000
  Ce4 Ce 0.84269 0.15731 0.68433 1.00000
  Ti1 Ti 0.57244 0.42756 0.45128 1.00000
  Ti2 Ti 0.42221 0.57779 0.54087 1.00000
  Ti3 Ti 0.59489 0.40511 0.03376 1.00000
  Ti4 Ti 0.40375 0.59625 0.96238 1.00000
  Se1 Se 0.96737 0.03263 0.26001 1.00000
  Se2 Se 0.03054 0.96946 0.72948 1.00000
  Se3 Se 0.18975 0.81025 0.64860 1.00000
  Se4 Se 0.80166 0.19834 0.34595 1.00000
  O1 O 0.66992 0.33008 0.43439 1.00000
  O2 O 0.32704 0.67296 0.56211 1.00000
  O3 O 0.54373 0.45627 0.13138 1.00000
  O4 O 0.45449 0.54551 0.86394 1.00000
  O5 O 0.70160 0.29840 0.02521 1.00000
  O6 O 0.30055 0.69945 0.97823 1.00000
  O7 O 0.13132 0.86868 0.09067 1.00000
  O8 O 0.86608 0.13392 0.90389 1.00000
  O9 O 0.48622 0.51378 0.47835 1.00000
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