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SrLiInPt2

Alexandria ALEX

Alex-ID: agm077679333 · Space group: I-4m2 (#119)

Basic Information

Formula
SrLiInPt2
Alex-ID
agm077679333
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
109.25
ų
Cell a
6.7597
Å
Cell b
6.7597
Å
Cell c
6.7597
Å
α angle
143.38
°
β angle
143.38
°
γ angle
52.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiInPt2
Sr
1.00 · 20.0%
Li
1.00 · 20.0%
In
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.7024
eV/atom
Corrected total energy
-22.0611
eV
Raw total energy
-22.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
1.7963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_152_spg1

Decomposition

LiPt SrInPt

Computed at

2025-01-09 17:32:11

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: agm077679333).

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 agm077679333
data_agm077679333
_cell_length_a     6.75973
_cell_length_b     6.75973
_cell_length_c     6.75973
_cell_angle_alpha  143.37848
_cell_angle_beta   143.37848
_cell_angle_gamma  52.75770
_cell_volume       109.25159
_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 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.64063 0.14063 0.50000 1.00000
  Pt2 Pt 0.85937 0.35937 0.50000 1.00000
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