Navigation

HEAS Data Platform · Materials Science Database

Li3Tc2

Alexandria ALEX

Alex-ID: agm005506515 · Space group: Fddd (#70)

Basic Information

Formula
Li3Tc2
Alex-ID
agm005506515
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
135.20
ų
Cell a
8.1666
Å
Cell b
6.9780
Å
Cell c
5.2129
Å
α angle
82.76
°
β angle
57.96
°
γ angle
39.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tc2
Li
6.00 · 60.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4234
eV/atom
Formation energy
0.4234
eV/atom
Corrected total energy
-48.7132
eV
Raw total energy
-48.7132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.9455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Tc Li

Computed at

2023-03-20 06:57:47.114989

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: agm005506515).

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 agm005506515
data_agm005506515
_cell_length_a     8.16655
_cell_length_b     6.97801
_cell_length_c     5.21286
_cell_angle_alpha  82.75564
_cell_angle_beta   57.95604
_cell_angle_gamma  39.28832
_cell_volume       135.19766
_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 0.69333 0.49271 0.30744 1.00000
  Li2 Li 0.50652 0.30744 0.49271 1.00000
  Li3 Li 0.75729 0.55667 0.74348 1.00000
  Li4 Li 0.94256 0.74348 0.55667 1.00000
  Li5 Li 0.09958 0.90042 0.90042 1.00000
  Li6 Li 0.34958 0.15042 0.15042 1.00000
  Tc1 Tc 0.14523 0.94431 0.35513 1.00000
  Tc2 Tc 0.55534 0.35513 0.94431 1.00000
  Tc3 Tc 0.30569 0.10477 0.69466 1.00000
  Tc4 Tc 0.89487 0.69466 0.10477 1.00000
Get direct link