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Tc2Se

Alexandria ALEX

Alex-ID: agm005458003 · Space group: Cm (#8)

Basic Information

Formula
Tc2Se
Alex-ID
agm005458003
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.28
ų
Cell a
4.9174
Å
Cell b
4.9174
Å
Cell c
7.5768
Å
α angle
65.42
°
β angle
65.42
°
γ angle
35.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Se
Tc
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4199
eV/atom
Formation energy
0.1627
eV/atom
Corrected total energy
-47.4687
eV
Raw total energy
-47.4687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0839
eV
DOS at Fermi level
4.3839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

TcSe2 Tc

Computed at

2023-03-21 22:17:26.823688

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: agm005458003).

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 agm005458003
data_agm005458003
_cell_length_a     4.91744
_cell_length_b     4.91744
_cell_length_c     7.57681
_cell_angle_alpha  65.42205
_cell_angle_beta   65.42205
_cell_angle_gamma  35.31174
_cell_volume       95.28221
_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 0.31322 0.31322 0.34516 1.00000
  Tc2 Tc 0.34552 0.34552 0.70047 1.00000
  Tc3 Tc 0.02313 0.02313 0.39118 1.00000
  Tc4 Tc 0.77297 0.77297 0.06087 1.00000
  Se1 Se 0.06213 0.06213 0.04139 1.00000
  Se2 Se 0.64970 0.64970 0.62759 1.00000
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