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Ta(CrTe3)2

Alexandria ALEX

Alex-ID: agm005690096 · Space group: C2/m (#12)

Basic Information

Formula
Ta(CrTe3)2
Alex-ID
agm005690096
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.82
ų
Cell a
3.7604
Å
Cell b
7.4983
Å
Cell c
11.0791
Å
α angle
119.69
°
β angle
90.00
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(CrTe3)2
Ta
1.00 · 11.1%
Cr
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-52.1671
eV
Raw total energy
-52.1671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
3.6301
Total magnetisation
5.4186
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

TaTe4 Cr5Te8 TaTe2

Computed at

2023-07-06 22:37:44.192251

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: agm005690096).

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 agm005690096
data_agm005690096
_cell_length_a     3.76041
_cell_length_b     7.49829
_cell_length_c     11.07909
_cell_angle_alpha  119.69270
_cell_angle_beta   90.00455
_cell_angle_gamma  104.52045
_cell_volume       259.82159
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.65962 0.31926 0.82127 1.00000
  Cr2 Cr 0.34038 0.68074 0.17873 1.00000
  Te1 Te 0.00642 0.01284 0.75613 1.00000
  Te2 Te 0.68361 0.36722 0.08127 1.00000
  Te3 Te 0.31639 0.63278 0.91873 1.00000
  Te4 Te 0.66587 0.33174 0.58203 1.00000
  Te5 Te 0.33413 0.66826 0.41797 1.00000
  Te6 Te 0.99358 0.98716 0.24387 1.00000
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