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Li3(TmGa2)2

Alexandria ALEX

Alex-ID: agm003335313 · Space group: Cmce (#64)

Basic Information

Formula
Li3(TmGa2)2
Alex-ID
agm003335313
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
337.42
ų
Cell a
5.6659
Å
Cell b
7.4557
Å
Cell c
8.4752
Å
α angle
90.00
°
β angle
109.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TmGa2)2
Li
6.00 · 33.3%
Tm
4.00 · 22.2%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.3812
eV/atom
Corrected total energy
-60.4646
eV
Raw total energy
-60.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0703
eV
DOS at Fermi level
7.5279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

TmGa Li2Ga Tm3Ga5

Computed at

2022-01-29 20:01:21.683090

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: agm003335313).

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 agm003335313
data_agm003335313
_cell_length_a     5.66591
_cell_length_b     7.45566
_cell_length_c     8.47516
_cell_angle_alpha  90.00000
_cell_angle_beta   109.52791
_cell_angle_gamma  90.00000
_cell_volume       337.42341
_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 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.51452 0.75000 0.52904 1.00000
  Li4 Li 0.98548 0.25000 0.47096 1.00000
  Li5 Li 0.48548 0.25000 0.47096 1.00000
  Li6 Li 0.01452 0.75000 0.52904 1.00000
  Tm1 Tm 0.09969 0.60144 0.19938 1.00000
  Tm2 Tm 0.90031 0.39856 0.80062 1.00000
  Tm3 Tm 0.40031 0.10144 0.80062 1.00000
  Tm4 Tm 0.59969 0.89856 0.19938 1.00000
  Ga1 Ga 0.68119 0.75000 0.86238 1.00000
  Ga2 Ga 0.81881 0.25000 0.13762 1.00000
  Ga3 Ga 0.31881 0.25000 0.13762 1.00000
  Ga4 Ga 0.18119 0.75000 0.86238 1.00000
  Ga5 Ga 0.16221 0.98878 0.32442 1.00000
  Ga6 Ga 0.83779 0.01122 0.67558 1.00000
  Ga7 Ga 0.33779 0.48878 0.67558 1.00000
  Ga8 Ga 0.66221 0.51122 0.32442 1.00000
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