Navigation

HEAS Data Platform · Materials Science Database

BaLiSnPt2

Alexandria ALEX

Alex-ID: agm005017876 · Space group: I-4m2 (#119)

Basic Information

Formula
BaLiSnPt2
Alex-ID
agm005017876
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
114.98
ų
Cell a
4.4080
Å
Cell b
4.4080
Å
Cell c
6.6883
Å
α angle
109.24
°
β angle
109.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiSnPt2
Ba
1.00 · 20.0%
Li
1.00 · 20.0%
Sn
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.7296
eV/atom
Corrected total energy
-23.6634
eV
Raw total energy
-23.6634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

BaSnPt LiPt

Computed at

2022-07-04 13:13:04.857967

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: agm005017876).

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 agm005017876
data_agm005017876
_cell_length_a     4.40799
_cell_length_b     4.40799
_cell_length_c     6.68829
_cell_angle_alpha  109.24030
_cell_angle_beta   109.24030
_cell_angle_gamma  90.00000
_cell_volume       114.98142
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.61576 0.61576 0.23151 1.00000
  Pt2 Pt 0.38424 0.38424 0.76849 1.00000
Get direct link