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TcSe2

Alexandria ALEX

Alex-ID: agm005446045 · Space group: Cm (#8)

Basic Information

Formula
TcSe2
Alex-ID
agm005446045
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.09
ų
Cell a
7.0029
Å
Cell b
7.0029
Å
Cell c
8.0469
Å
α angle
66.62
°
β angle
66.62
°
γ angle
25.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSe2
Tc
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3786
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-35.5090
eV
Raw total energy
-35.5090
eV

Electronic Structure

Indirect band gap
0.1963
eV
Direct band gap
0.2140
eV
DOS at Fermi level
3.1393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2150_spg8

Decomposition

TcSe2

Computed at

2023-03-21 21:31:16.222735

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: agm005446045).

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 agm005446045
data_agm005446045
_cell_length_a     7.00286
_cell_length_b     7.00286
_cell_length_c     8.04692
_cell_angle_alpha  66.62069
_cell_angle_beta   66.62069
_cell_angle_gamma  25.66013
_cell_volume       156.09176
_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
  Tc1 Tc 0.11110 0.11110 0.39187 1.00000
  Tc2 Tc 0.74582 0.74582 0.03147 1.00000
  Se1 Se 0.09181 0.09181 0.09515 1.00000
  Se2 Se 0.58351 0.58351 0.63168 1.00000
  Se3 Se 0.30004 0.30004 0.23860 1.00000
  Se4 Se 0.33439 0.33439 0.77791 1.00000
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