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LiTcSe4

Alexandria ALEX

Alex-ID: agm005455519 · Space group: F-43m (#216)

Basic Information

Formula
LiTcSe4
Alex-ID
agm005455519
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
132.57
ų
Cell a
5.7234
Å
Cell b
5.7234
Å
Cell c
5.7234
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTcSe4
Li
1.00 · 16.7%
Tc
1.00 · 16.7%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
1.3020
eV/atom
Formation energy
0.7301
eV/atom
Corrected total energy
-21.8617
eV
Raw total energy
-21.8617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1349
Total magnetisation
4.4368
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

TcSe2 Se Li2Se

Computed at

2023-03-21 10:38:26.851118

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: agm005455519).

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 agm005455519
data_agm005455519
_cell_length_a     5.72342
_cell_length_b     5.72342
_cell_length_c     5.72342
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       132.57211
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.87469 0.37510 0.37510 1.00000
  Se2 Se 0.37510 0.37510 0.87469 1.00000
  Se3 Se 0.37510 0.87469 0.37510 1.00000
  Se4 Se 0.37510 0.37510 0.37510 1.00000
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