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LaSn2Pt3

Alexandria ALEX

Alex-ID: agm035141963 · Space group: Cmmm (#65)

Basic Information

Formula
LaSn2Pt3
Alex-ID
agm035141963
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.90
ų
Cell a
5.6175
Å
Cell b
5.6175
Å
Cell c
4.5505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSn2Pt3
La
1.00 · 16.7%
Sn
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.6806
eV/atom
Corrected total energy
-35.2811
eV
Raw total energy
-35.2811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

La(SnPt)2 La3Sn3Pt8 SnPt

Computed at

2024-09-13 13:15:21.928205

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: agm035141963).

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 agm035141963
data_agm035141963
_cell_length_a     5.61747
_cell_length_b     5.61747
_cell_length_c     4.55048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.03614
_cell_volume       127.90265
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.17194 0.82806 0.00000 1.00000
  Pt2 Pt 0.82806 0.17194 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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