Navigation

HEAS Data Platform · Materials Science Database

Sr3(LiPt)4

Alexandria ALEX

Alex-ID: agm005699596 · Space group: Immm (#71)

Basic Information

Formula
Sr3(LiPt)4
Alex-ID
agm005699596
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
235.11
ų
Cell a
4.3373
Å
Cell b
7.3844
Å
Cell c
8.4982
Å
α angle
115.75
°
β angle
104.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(LiPt)4
Sr
3.00 · 27.3%
Li
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.5828
eV/atom
Corrected total energy
-43.4871
eV
Raw total energy
-43.4871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
5.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

SrLi2Pt Sr2LiPt2 Li2Pt

Computed at

2023-06-29 20:47:54.963042

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: agm005699596).

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 agm005699596
data_agm005699596
_cell_length_a     4.33733
_cell_length_b     7.38439
_cell_length_c     8.49819
_cell_angle_alpha  115.75149
_cell_angle_beta   104.78492
_cell_angle_gamma  90.00000
_cell_volume       235.10735
_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
  Sr1 Sr 0.12633 0.12633 0.25267 1.00000
  Sr2 Sr 0.87367 0.87367 0.74733 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.32749 0.13818 0.65498 1.00000
  Li2 Li 0.67251 0.48320 0.34502 1.00000
  Li3 Li 0.67251 0.86182 0.34502 1.00000
  Li4 Li 0.32749 0.51680 0.65498 1.00000
  Pt1 Pt 0.21901 0.71901 0.43802 1.00000
  Pt2 Pt 0.78099 0.28099 0.56198 1.00000
  Pt3 Pt 0.50000 0.81528 0.00000 1.00000
  Pt4 Pt 0.50000 0.18472 1.00000 1.00000
Get direct link