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Ta(TcSe3)2

Alexandria ALEX

Alex-ID: agm005689786 · Space group: C2/m (#12)

Basic Information

Formula
Ta(TcSe3)2
Alex-ID
agm005689786
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.69
ų
Cell a
3.4840
Å
Cell b
7.2293
Å
Cell c
10.4849
Å
α angle
121.62
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(TcSe3)2
Ta
1.00 · 11.1%
Tc
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.5044
eV/atom
Corrected total energy
-58.0681
eV
Raw total energy
-58.0681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0631
eV
DOS at Fermi level
2.5891
Total magnetisation
1.2393
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

TcSe2 TaSe2

Computed at

2023-07-09 13:05:57.749004

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: agm005689786).

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 agm005689786
data_agm005689786
_cell_length_a     3.48398
_cell_length_b     7.22925
_cell_length_c     10.48487
_cell_angle_alpha  121.61639
_cell_angle_beta   90.00001
_cell_angle_gamma  103.94345
_cell_volume       215.69202
_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
  Tc1 Tc 0.68826 0.37652 0.87095 1.00000
  Tc2 Tc 0.31174 0.62348 0.12905 1.00000
  Se1 Se 0.02194 0.04387 0.76054 1.00000
  Se2 Se 0.66824 0.33649 0.08580 1.00000
  Se3 Se 0.33176 0.66351 0.91420 1.00000
  Se4 Se 0.66182 0.32363 0.59553 1.00000
  Se5 Se 0.33818 0.67637 0.40447 1.00000
  Se6 Se 0.97806 0.95613 0.23946 1.00000
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