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LiLa(SnPt2)2

Alexandria ALEX

Alex-ID: agm004789751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiLa(SnPt2)2
Alex-ID
agm004789751
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.31
ų
Cell a
4.4859
Å
Cell b
4.4859
Å
Cell c
9.2804
Å
α angle
76.01
°
β angle
76.01
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.7633
eV/atom
Corrected total energy
-45.3055
eV
Raw total energy
-45.3055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiLa3Pt8 La(SnPt)2 LiSnPt2

Computed at

2022-07-17 01:18:08.881806

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: agm004789751).

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 agm004789751
data_agm004789751
_cell_length_a     4.48594
_cell_length_b     4.48594
_cell_length_c     9.28042
_cell_angle_alpha  76.01379
_cell_angle_beta   76.01379
_cell_angle_gamma  60.00000
_cell_volume       155.30935
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.76202 0.76202 0.71395 1.00000
  Sn2 Sn 0.23798 0.23798 0.28605 1.00000
  Pt1 Pt 0.40205 0.40205 0.79384 1.00000
  Pt2 Pt 0.86445 0.86445 0.40665 1.00000
  Pt3 Pt 0.13555 0.13555 0.59335 1.00000
  Pt4 Pt 0.59795 0.59795 0.20616 1.00000
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