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Li3Tm3TlSn2

Alexandria ALEX

Alex-ID: agm033803680 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Tm3TlSn2
Alex-ID
agm033803680
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
208.74
ų
Cell a
7.3219
Å
Cell b
7.3219
Å
Cell c
4.4960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tm3TlSn2
Li
3.00 · 33.3%
Tm
3.00 · 33.3%
Tl
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5238
eV/atom
Corrected total energy
-34.2424
eV
Raw total energy
-34.2424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Li3Tm3TlSn2

Computed at

2024-12-28 03:16:01

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: agm033803680).

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 agm033803680
data_agm033803680
_cell_length_a     7.32186
_cell_length_b     7.32186
_cell_length_c     4.49603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       208.73868
_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 0.75947 0.50000 1.00000
  Li2 Li 0.75947 0.00000 0.50000 1.00000
  Li3 Li 0.24053 0.24053 0.50000 1.00000
  Tm1 Tm 0.56368 0.56368 0.00000 1.00000
  Tm2 Tm 0.43632 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.43632 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33333 0.66667 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.50000 1.00000
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