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Li5Tc

Alexandria ALEX

Alex-ID: agm005446074 · Space group: Amm2 (#38)

Basic Information

Formula
Li5Tc
Alex-ID
agm005446074
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
95.94
ų
Cell a
8.0443
Å
Cell b
8.0443
Å
Cell c
4.7429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Tc
Li
5.00 · 83.3%
Tc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2344
eV/atom
Formation energy
0.2344
eV/atom
Corrected total energy
-18.5287
eV
Raw total energy
-18.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.2061
Total magnetisation
0.8643
μB

Additional Information

Prototype ID

AB5_266_spg38

Decomposition

Tc Li

Computed at

2023-03-21 09:57:49.594924

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: agm005446074).

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 agm005446074
data_agm005446074
_cell_length_a     8.04431
_cell_length_b     8.04431
_cell_length_c     4.74289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.78380
_cell_volume       95.94337
_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 0.01657 0.98343 0.00000 1.00000
  Li2 Li 0.33969 0.66031 0.00000 1.00000
  Li3 Li 0.66528 0.33472 0.00000 1.00000
  Li4 Li 0.44740 0.55260 0.50000 1.00000
  Li5 Li 0.75924 0.24076 0.50000 1.00000
  Tc1 Tc 0.10515 0.89485 0.50000 1.00000
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