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Li2(TbGa)3

Alexandria ALEX

Alex-ID: agm009646366 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Li2(TbGa)3
Alex-ID
agm009646366
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
355.56
ų
Cell a
8.6956
Å
Cell b
8.6956
Å
Cell c
5.4298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(TbGa)3
Li
4.00 · 25.0%
Tb
6.00 · 37.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.3910
eV/atom
Corrected total energy
-59.8805
eV
Raw total energy
-59.8805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
5.9240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

TbGa Li

Computed at

2024-03-28 15:00:45

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: agm009646366).

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 agm009646366
data_agm009646366
_cell_length_a     8.69561
_cell_length_b     8.69561
_cell_length_c     5.42977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       355.55967
_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 0.33333 0.66667 0.00000 1.00000
  Li2 Li 0.66667 0.33333 0.50000 1.00000
  Li3 Li 0.66667 0.33333 0.00000 1.00000
  Li4 Li 0.33333 0.66667 0.50000 1.00000
  Tb1 Tb 0.25145 0.00000 0.75000 1.00000
  Tb2 Tb 0.74855 0.74855 0.75000 1.00000
  Tb3 Tb 0.00000 0.25145 0.75000 1.00000
  Tb4 Tb 0.74855 0.00000 0.25000 1.00000
  Tb5 Tb 0.25145 0.25145 0.25000 1.00000
  Tb6 Tb 0.00000 0.74855 0.25000 1.00000
  Ga1 Ga 0.59259 0.00000 0.75000 1.00000
  Ga2 Ga 0.40741 0.40741 0.75000 1.00000
  Ga3 Ga 0.00000 0.59259 0.75000 1.00000
  Ga4 Ga 0.40741 0.00000 0.25000 1.00000
  Ga5 Ga 0.59259 0.59259 0.25000 1.00000
  Ga6 Ga 0.00000 0.40741 0.25000 1.00000
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