CeTi3(SeS3)2
Alexandria ALEXAlex-ID: agm071482906 · Space group: P4_332 (#212)
Basic Information
Formula
CeTi3(SeS3)2
Alex-ID
agm071482906
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,114.06
ų
Cell a
10.3666
Å
Cell b
10.3666
Å
Cell c
10.3666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CeTi3(SeS3)2
Ce
4.00 · 8.3%
Ti
12.00 · 25.0%
Se
8.00 · 16.7%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0515
eV/atom
Formation energy
-1.6547
eV/atom
Corrected total energy
-324.8843
eV
Raw total energy
-308.9612
eV
Electronic Structure
Indirect band gap
0.4144
eV
Direct band gap
0.4144
eV
DOS at Fermi level
-2.2032
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_651_spg212
Decomposition
TiSeS TiS2 CeSeS
Computed at
2024-09-10 16:24:24.684869
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: agm071482906).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071482906
data_agm071482906
_cell_length_a 10.36660
_cell_length_b 10.36660
_cell_length_c 10.36660
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1114.06215
_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 0.12500 0.12500 0.12500 1.00000
Ce2 Ce 0.37500 0.87500 0.62500 1.00000
Ce3 Ce 0.87500 0.62500 0.37500 1.00000
Ce4 Ce 0.62500 0.37500 0.87500 1.00000
Ti1 Ti 0.12500 0.60817 0.64183 1.00000
Ti2 Ti 0.37500 0.39183 0.14183 1.00000
Ti3 Ti 0.87500 0.10817 0.85817 1.00000
Ti4 Ti 0.62500 0.89183 0.35817 1.00000
Ti5 Ti 0.64183 0.12500 0.60817 1.00000
Ti6 Ti 0.14183 0.37500 0.39183 1.00000
Ti7 Ti 0.85817 0.87500 0.10817 1.00000
Ti8 Ti 0.35817 0.62500 0.89183 1.00000
Ti9 Ti 0.60817 0.64183 0.12500 1.00000
Ti10 Ti 0.39183 0.14183 0.37500 1.00000
Ti11 Ti 0.10817 0.85817 0.87500 1.00000
Ti12 Ti 0.89183 0.35817 0.62500 1.00000
Se1 Se 0.86004 0.86004 0.86004 1.00000
Se2 Se 0.63996 0.13996 0.36004 1.00000
Se3 Se 0.13996 0.36004 0.63996 1.00000
Se4 Se 0.36004 0.63996 0.13996 1.00000
Se5 Se 0.11004 0.61004 0.88996 1.00000
Se6 Se 0.38996 0.38996 0.38996 1.00000
Se7 Se 0.61004 0.88996 0.11004 1.00000
Se8 Se 0.88996 0.11004 0.61004 1.00000
S1 S 0.11375 0.84234 0.64038 1.00000
S2 S 0.38625 0.15766 0.14038 1.00000
S3 S 0.88625 0.34234 0.85962 1.00000
S4 S 0.61375 0.65766 0.35962 1.00000
S5 S 0.64038 0.11375 0.84234 1.00000
S6 S 0.14038 0.38625 0.15766 1.00000
S7 S 0.85962 0.88625 0.34234 1.00000
S8 S 0.35962 0.61375 0.65766 1.00000
S9 S 0.84234 0.64038 0.11375 1.00000
S10 S 0.15766 0.14038 0.38625 1.00000
S11 S 0.34234 0.85962 0.88625 1.00000
S12 S 0.65766 0.35962 0.61375 1.00000
S13 S 0.09234 0.86375 0.10962 1.00000
S14 S 0.40766 0.13625 0.60962 1.00000
S15 S 0.59234 0.63625 0.89038 1.00000
S16 S 0.90766 0.36375 0.39038 1.00000
S17 S 0.36375 0.39038 0.90766 1.00000
S18 S 0.63625 0.89038 0.59234 1.00000
S19 S 0.13625 0.60962 0.40766 1.00000
S20 S 0.86375 0.10962 0.09234 1.00000
S21 S 0.89038 0.59234 0.63625 1.00000
S22 S 0.39038 0.90766 0.36375 1.00000
S23 S 0.10962 0.09234 0.86375 1.00000
S24 S 0.60962 0.40766 0.13625 1.00000
