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HEAS Data Platform · Materials Science Database

TiCrTePS

Alexandria ALEX

Alex-ID: agm002125367 · Space group: R3m (#160)

Basic Information

Formula
TiCrTePS
Alex-ID
agm002125367
Elements
5
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
303.63
ų
Cell a
3.9876
Å
Cell b
3.9876
Å
Cell c
22.0490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCrTePS
Ti
3.00 · 20.0%
Cr
3.00 · 20.0%
Te
3.00 · 20.0%
P
3.00 · 20.0%
S
3.00 · 20.0%

Energy & Stability

Energy above hull
0.2853
eV/atom
Formation energy
-0.6947
eV/atom
Corrected total energy
-101.0130
eV
Raw total energy
-99.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_278_spg160

Decomposition

TiTe2 TiTe5 CrP Ti3S4

Computed at

2021-11-13 00:41:41.619524

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: agm002125367).

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 agm002125367
data_agm002125367
_cell_length_a     3.98759
_cell_length_b     3.98759
_cell_length_c     22.04901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.62742
_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
  Ti1 Ti 0.00000 0.00000 0.01395 1.00000
  Ti2 Ti 0.33333 0.66667 0.68062 1.00000
  Ti3 Ti 0.66667 0.33333 0.34728 1.00000
  Cr1 Cr 0.00000 0.00000 0.74750 1.00000
  Cr2 Cr 0.33333 0.66667 0.41417 1.00000
  Cr3 Cr 0.66667 0.33333 0.08084 1.00000
  Te1 Te 0.00000 0.00000 0.15335 1.00000
  Te2 Te 0.33333 0.66667 0.82002 1.00000
  Te3 Te 0.66667 0.33333 0.48668 1.00000
  P1 P 0.00000 0.00000 0.40119 1.00000
  P2 P 0.33333 0.66667 0.06786 1.00000
  P3 P 0.66667 0.33333 0.73453 1.00000
  S1 S 0.00000 0.00000 0.63739 1.00000
  S2 S 0.33333 0.66667 0.30406 1.00000
  S3 S 0.66667 0.33333 0.97073 1.00000
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