YTi3(Te3Se)2
Alexandria ALEXAlex-ID: agm071540587 · Space group: P4_332 (#212)
Basic Information
Formula
YTi3(Te3Se)2
Alex-ID
agm071540587
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,387.51
ų
Cell a
11.1535
Å
Cell b
11.1535
Å
Cell c
11.1535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YTi3(Te3Se)2
Y
4.00 · 8.3%
Ti
12.00 · 25.0%
Te
24.00 · 50.0%
Se
8.00 · 16.7%
Energy & Stability
Energy above hull
0.1026
eV/atom
Formation energy
-0.8449
eV/atom
Corrected total energy
-264.4739
eV
Raw total energy
-264.4738
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4792
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
TiTe5 TiTeSe TiTe2 Y2Se3
Computed at
2024-09-10 16:39:46.258008
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: agm071540587).
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 agm071540587
data_agm071540587
_cell_length_a 11.15352
_cell_length_b 11.15352
_cell_length_c 11.15352
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1387.50761
_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
Y1 Y 0.62500 0.62500 0.62500 1.00000
Y2 Y 0.87500 0.37500 0.12500 1.00000
Y3 Y 0.37500 0.12500 0.87500 1.00000
Y4 Y 0.12500 0.87500 0.37500 1.00000
Ti1 Ti 0.62500 0.10763 0.14237 1.00000
Ti2 Ti 0.87500 0.89237 0.64237 1.00000
Ti3 Ti 0.37500 0.60763 0.35763 1.00000
Ti4 Ti 0.12500 0.39237 0.85763 1.00000
Ti5 Ti 0.14237 0.62500 0.10763 1.00000
Ti6 Ti 0.64237 0.87500 0.89237 1.00000
Ti7 Ti 0.35763 0.37500 0.60763 1.00000
Ti8 Ti 0.85763 0.12500 0.39237 1.00000
Ti9 Ti 0.10763 0.14237 0.62500 1.00000
Ti10 Ti 0.89237 0.64237 0.87500 1.00000
Ti11 Ti 0.60763 0.35763 0.37500 1.00000
Ti12 Ti 0.39237 0.85763 0.12500 1.00000
Te1 Te 0.60117 0.35677 0.12528 1.00000
Te2 Te 0.89883 0.64323 0.62528 1.00000
Te3 Te 0.39883 0.85677 0.37472 1.00000
Te4 Te 0.10117 0.14323 0.87472 1.00000
Te5 Te 0.12528 0.60117 0.35677 1.00000
Te6 Te 0.62528 0.89883 0.64323 1.00000
Te7 Te 0.37472 0.39883 0.85677 1.00000
Te8 Te 0.87472 0.10117 0.14323 1.00000
Te9 Te 0.35677 0.12528 0.60117 1.00000
Te10 Te 0.64323 0.62528 0.89883 1.00000
Te11 Te 0.85677 0.37472 0.39883 1.00000
Te12 Te 0.14323 0.87472 0.10117 1.00000
Te13 Te 0.60677 0.35117 0.62472 1.00000
Te14 Te 0.89323 0.64883 0.12472 1.00000
Te15 Te 0.10677 0.14883 0.37528 1.00000
Te16 Te 0.39323 0.85117 0.87528 1.00000
Te17 Te 0.85117 0.87528 0.39323 1.00000
Te18 Te 0.14883 0.37528 0.10677 1.00000
Te19 Te 0.64883 0.12472 0.89323 1.00000
Te20 Te 0.35117 0.62472 0.60677 1.00000
Te21 Te 0.37528 0.10677 0.14883 1.00000
Te22 Te 0.87528 0.39323 0.85117 1.00000
Te23 Te 0.62472 0.60677 0.35117 1.00000
Te24 Te 0.12472 0.89323 0.64883 1.00000
Se1 Se 0.37688 0.37688 0.37688 1.00000
Se2 Se 0.12312 0.62312 0.87688 1.00000
Se3 Se 0.62312 0.87688 0.12312 1.00000
Se4 Se 0.87688 0.12312 0.62312 1.00000
Se5 Se 0.62688 0.12688 0.37312 1.00000
Se6 Se 0.87312 0.87312 0.87312 1.00000
Se7 Se 0.12688 0.37312 0.62688 1.00000
Se8 Se 0.37312 0.62688 0.12688 1.00000
