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TiCrTe4

Alexandria ALEX

Alex-ID: agm093208221 · Space group: P2/m (#10)

Basic Information

Formula
TiCrTe4
Alex-ID
agm093208221
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
163.76
ų
Cell a
6.6908
Å
Cell b
3.8023
Å
Cell c
6.4373
Å
α angle
90.00
°
β angle
89.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCrTe4
Ti
1.00 · 16.7%
Cr
1.00 · 16.7%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.4365
eV/atom
Corrected total energy
-32.7040
eV
Raw total energy
-32.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
2.3615
Total magnetisation
2.5226
μB

Additional Information

Prototype ID

ABC4_1359_spg6

Decomposition

CrTe2 TiTe2

Computed at

2025-04-14 00:32:34

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: agm093208221).

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 agm093208221
data_agm093208221
_cell_length_a     6.69076
_cell_length_b     3.80232
_cell_length_c     6.43727
_cell_angle_alpha  90.00000
_cell_angle_beta   89.36112
_cell_angle_gamma  90.00000
_cell_volume       163.75664
_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 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74497 0.00000 0.67185 1.00000
  Te2 Te 0.25503 0.00000 0.32815 1.00000
  Te3 Te 0.75309 0.50000 0.16076 1.00000
  Te4 Te 0.24691 0.50000 0.83924 1.00000
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