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LiTb(SnPt2)2

Alexandria ALEX

Alex-ID: agm004789765 · Space group: R-3m (#166)

Basic Information

Formula
LiTb(SnPt2)2
Alex-ID
agm004789765
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.28
ų
Cell a
4.5158
Å
Cell b
4.5158
Å
Cell c
8.7375
Å
α angle
75.02
°
β angle
75.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb(SnPt2)2
Li
1.00 · 12.5%
Tb
1.00 · 12.5%
Sn
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.7413
eV/atom
Corrected total energy
-44.8346
eV
Raw total energy
-44.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
3.2355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

TbSnPt2 LiSnPt2

Computed at

2022-07-17 01:15:37.600155

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: agm004789765).

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 agm004789765
data_agm004789765
_cell_length_a     4.51576
_cell_length_b     4.51576
_cell_length_c     8.73751
_cell_angle_alpha  75.02413
_cell_angle_beta   75.02413
_cell_angle_gamma  60.00000
_cell_volume       147.27541
_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 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75768 0.75768 0.72697 1.00000
  Sn2 Sn 0.24232 0.24232 0.27303 1.00000
  Pt1 Pt 0.39801 0.39801 0.80597 1.00000
  Pt2 Pt 0.86822 0.86822 0.39533 1.00000
  Pt3 Pt 0.13178 0.13178 0.60467 1.00000
  Pt4 Pt 0.60199 0.60199 0.19403 1.00000
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