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Li2Ga8Tc

Alexandria ALEX

Alex-ID: agm003530688 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ga8Tc
Alex-ID
agm003530688
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.61
ų
Cell a
4.0340
Å
Cell b
5.5834
Å
Cell c
9.8743
Å
α angle
116.60
°
β angle
101.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga8Tc
Li
2.00 · 18.2%
Ga
8.00 · 72.7%
Tc
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-39.6842
eV
Raw total energy
-39.6842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_321_spg12

Decomposition

Li2Ga3 Li2Ga7 Ga4Tc

Computed at

2022-03-15 17:52:26.769866

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: agm003530688).

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 agm003530688
data_agm003530688
_cell_length_a     4.03400
_cell_length_b     5.58344
_cell_length_c     9.87433
_cell_angle_alpha  116.59594
_cell_angle_beta   101.78658
_cell_angle_gamma  90.00000
_cell_volume       193.61301
_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 0.79387 0.18953 0.58774 1.00000
  Li2 Li 0.20613 0.81047 0.41226 1.00000
  Ga1 Ga 0.37201 0.55473 0.74402 1.00000
  Ga2 Ga 0.62033 0.92012 0.24067 1.00000
  Ga3 Ga 0.79395 0.68745 0.58790 1.00000
  Ga4 Ga 0.00621 0.28281 0.01241 1.00000
  Ga5 Ga 0.20605 0.31255 0.41210 1.00000
  Ga6 Ga 0.37967 0.07988 0.75933 1.00000
  Ga7 Ga 0.62799 0.44527 0.25598 1.00000
  Ga8 Ga 0.99379 0.71719 0.98759 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
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