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TcSe

Alexandria ALEX

Alex-ID: agm005457972 · Space group: Cm (#8)

Basic Information

Formula
TcSe
Alex-ID
agm005457972
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.27
ų
Cell a
5.1087
Å
Cell b
5.1087
Å
Cell c
6.9720
Å
α angle
70.96
°
β angle
70.96
°
γ angle
35.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSe
Tc
3.00 · 50.0%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5384
eV/atom
Formation energy
0.1527
eV/atom
Corrected total energy
-40.6537
eV
Raw total energy
-40.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1526_spg12

Decomposition

TcSe2 Tc

Computed at

2023-03-21 22:19:06.013878

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: agm005457972).

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 agm005457972
data_agm005457972
_cell_length_a     5.10868
_cell_length_b     5.10868
_cell_length_c     6.97199
_cell_angle_alpha  70.96135
_cell_angle_beta   70.96135
_cell_angle_gamma  35.08238
_cell_volume       98.27116
_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 0.32792 0.32792 0.34209 1.00000
  Tc2 Tc 0.96421 0.96421 0.57652 1.00000
  Tc3 Tc 0.28460 0.28460 0.92816 1.00000
  Se1 Se 0.94769 0.94769 0.02658 1.00000
  Se2 Se 0.70297 0.70297 0.67313 1.00000
  Se3 Se 0.60593 0.60593 0.28684 1.00000
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