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Li3Tm3Ga2Sn

Alexandria ALEX

Alex-ID: agm034193834 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Tm3Ga2Sn
Alex-ID
agm034193834
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
190.63
ų
Cell a
6.9622
Å
Cell b
6.9622
Å
Cell c
4.5411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tm3Ga2Sn
Li
3.00 · 33.3%
Tm
3.00 · 33.3%
Ga
2.00 · 22.2%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.4743
eV/atom
Corrected total energy
-33.4859
eV
Raw total energy
-33.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

TmGa Li17Sn4 Tm3Ga2 LiTmSn

Computed at

2025-02-24 20:14:58

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: agm034193834).

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 agm034193834
data_agm034193834
_cell_length_a     6.96221
_cell_length_b     6.96221
_cell_length_c     4.54105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.62556
_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 0.00000 0.23073 0.50000 1.00000
  Li2 Li 0.76927 0.76927 0.50000 1.00000
  Li3 Li 0.23073 0.00000 0.50000 1.00000
  Tm1 Tm 0.55124 0.00000 0.00000 1.00000
  Tm2 Tm 0.44876 0.44876 0.00000 1.00000
  Tm3 Tm 0.00000 0.55124 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.50000 1.00000
  Ga2 Ga 0.66667 0.33333 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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