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Li3Tb4ZnSn8

Alexandria ALEX

Alex-ID: agm005246748 · Space group: Pmm2 (#25)

Basic Information

Formula
Li3Tb4ZnSn8
Alex-ID
agm005246748
Elements
4
Sites
16
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
384.27
ų
Cell a
4.3269
Å
Cell b
4.7146
Å
Cell c
18.8372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tb4ZnSn8
Li
3.00 · 18.8%
Tb
4.00 · 25.0%
Zn
1.00 · 6.3%
Sn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.4012
eV/atom
Corrected total energy
-63.9902
eV
Raw total energy
-63.9902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_82_spg25

Decomposition

Li4Tb3Sn4 TbZnSn Li8Sn3 TbSn2

Computed at

2023-05-07 04:14:17.484681

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: agm005246748).

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 agm005246748
data_agm005246748
_cell_length_a     4.32689
_cell_length_b     4.71459
_cell_length_c     18.83716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.26950
_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 0.50000 0.00000 0.32430 1.00000
  Li2 Li 0.50000 0.50000 0.67306 1.00000
  Li3 Li 0.00000 0.50000 0.17571 1.00000
  Tb1 Tb 0.00000 0.00000 0.59646 1.00000
  Tb2 Tb 0.50000 0.00000 0.10909 1.00000
  Tb3 Tb 0.50000 0.50000 0.89387 1.00000
  Tb4 Tb 0.00000 0.50000 0.39338 1.00000
  Zn1 Zn 0.00000 0.00000 0.83118 1.00000
  Sn1 Sn 0.50000 0.00000 0.74338 1.00000
  Sn2 Sn 0.00000 0.00000 0.24551 1.00000
  Sn3 Sn 0.00000 0.50000 0.75432 1.00000
  Sn4 Sn 0.50000 0.50000 0.25493 1.00000
  Sn5 Sn 0.00000 0.00000 0.96448 1.00000
  Sn6 Sn 0.50000 0.00000 0.45612 1.00000
  Sn7 Sn 0.50000 0.50000 0.53997 1.00000
  Sn8 Sn 0.00000 0.50000 0.04424 1.00000
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