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Li2Tc3

Alexandria ALEX

Alex-ID: agm005409699 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Tc3
Alex-ID
agm005409699
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
70.03
ų
Cell a
3.9894
Å
Cell b
3.9894
Å
Cell c
5.0808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tc3
Li
2.00 · 40.0%
Tc
3.00 · 60.0%

Energy & Stability

Energy above hull
0.9383
eV/atom
Formation energy
0.9383
eV/atom
Corrected total energy
-30.2340
eV
Raw total energy
-30.2340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.8116
Total magnetisation
2.3671
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

Tc Li

Computed at

2023-03-17 16:45:38.435721

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: agm005409699).

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 agm005409699
data_agm005409699
_cell_length_a     3.98936
_cell_length_b     3.98936
_cell_length_c     5.08084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       70.02817
_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 0.66667 0.33333 0.12799 1.00000
  Li2 Li 0.33333 0.66667 0.87201 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.60384 1.00000
  Tc3 Tc 0.33333 0.66667 0.39616 1.00000
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