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Li3Ga4Tc

Alexandria ALEX

Alex-ID: agm005990168 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3Ga4Tc
Alex-ID
agm005990168
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.85
ų
Cell a
4.4164
Å
Cell b
4.4163
Å
Cell c
6.8008
Å
α angle
108.93
°
β angle
108.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ga4Tc
Tc
1.00 · 12.5%
Ga
4.00 · 50.0%
Li
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.2448
eV/atom
Corrected total energy
-30.1834
eV
Raw total energy
-30.1834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.2498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Li5Ga4 GaTc2 Ga4Tc

Computed at

2023-09-28 16:07:21.204138

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: agm005990168).

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 agm005990168
data_agm005990168
_cell_length_a     4.41644
_cell_length_b     4.41633
_cell_length_c     6.80082
_cell_angle_alpha  108.93231
_cell_angle_beta   108.94736
_cell_angle_gamma  90.00000
_cell_volume       117.84672
_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 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.37876 0.37908 0.75752 1.00000
  Ga2 Ga 0.62124 0.62092 0.24248 1.00000
  Ga3 Ga 0.12123 0.12188 0.24245 1.00000
  Ga4 Ga 0.87877 0.87812 0.75755 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.73816 0.23780 0.47631 1.00000
  Li3 Li 0.26184 0.76220 0.52369 1.00000
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