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TiCr3Te4

Alexandria ALEX

Alex-ID: agm005490296 · Space group: C2/m (#12)

Basic Information

Formula
TiCr3Te4
Alex-ID
agm005490296
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.07
ų
Cell a
7.4925
Å
Cell b
7.4925
Å
Cell c
7.1707
Å
α angle
61.32
°
β angle
61.32
°
γ angle
31.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCr3Te4
Ti
1.00 · 12.5%
Cr
3.00 · 37.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-50.7504
eV
Raw total energy
-50.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
5.4736
Total magnetisation
12.0128
μB

Additional Information

Prototype ID

AB3C4_304_spg12

Decomposition

Cr2Te3 Cr TiTe2

Computed at

2023-03-19 04:57:34.194093

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: agm005490296).

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 agm005490296
data_agm005490296
_cell_length_a     7.49249
_cell_length_b     7.49249
_cell_length_c     7.17067
_cell_angle_alpha  61.32049
_cell_angle_beta   61.32049
_cell_angle_gamma  31.45233
_cell_volume       182.07457
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.74994 0.74994 0.25590 1.00000
  Cr3 Cr 0.25006 0.25006 0.74410 1.00000
  Te1 Te 0.37517 0.37517 0.29475 1.00000
  Te2 Te 0.87234 0.87234 0.79543 1.00000
  Te3 Te 0.12766 0.12766 0.20457 1.00000
  Te4 Te 0.62483 0.62483 0.70525 1.00000
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