Navigation

HEAS Data Platform · Materials Science Database

Ti(CrTe2)2

Alexandria ALEX

Alex-ID: agm005249636 · Space group: Cm (#8)

Basic Information

Formula
Ti(CrTe2)2
Alex-ID
agm005249636
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.89
ų
Cell a
7.4185
Å
Cell b
7.4185
Å
Cell c
6.9111
Å
α angle
64.11
°
β angle
64.11
°
γ angle
30.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(CrTe2)2
Ti
1.00 · 14.3%
Cr
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-42.1860
eV
Raw total energy
-42.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.8719
Total magnetisation
7.6084
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Cr2Te3 Cr TiTe2

Computed at

2023-04-21 00:11:52.193419

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: agm005249636).

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 agm005249636
data_agm005249636
_cell_length_a     7.41853
_cell_length_b     7.41853
_cell_length_c     6.91112
_cell_angle_alpha  64.10742
_cell_angle_beta   64.10742
_cell_angle_gamma  30.65076
_cell_volume       172.88869
_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 0.75426 0.75426 0.20809 1.00000
  Cr1 Cr 0.50300 0.50300 0.49732 1.00000
  Cr2 Cr 0.24423 0.24423 0.78892 1.00000
  Te1 Te 0.86554 0.86554 0.47837 1.00000
  Te2 Te 0.61242 0.61242 0.04826 1.00000
  Te3 Te 0.38811 0.38811 0.94914 1.00000
  Te4 Te 0.13682 0.13682 0.52989 1.00000
Get direct link