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La2SiPt6

Alexandria ALEX

Alex-ID: agm005751507 · Space group: C2/m (#12)

Basic Information

Formula
La2SiPt6
Alex-ID
agm005751507
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.63
ų
Cell a
5.7528
Å
Cell b
5.7341
Å
Cell c
6.2114
Å
α angle
77.52
°
β angle
90.00
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SiPt6
La
2.00 · 22.2%
Si
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.9932
eV/atom
Corrected total energy
-60.7450
eV
Raw total energy
-60.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
4.2048
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

LaPt3 LaSiPt3

Computed at

2023-07-09 14:04:29.444078

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: agm005751507).

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 agm005751507
data_agm005751507
_cell_length_a     5.75281
_cell_length_b     5.73411
_cell_length_c     6.21137
_cell_angle_alpha  77.51702
_cell_angle_beta   90.00000
_cell_angle_gamma  120.10796
_cell_volume       171.62965
_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 0.63970 0.27940 0.15841 1.00000
  La2 La 0.36030 0.72060 0.84159 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88239 0.27137 0.69401 1.00000
  Pt2 Pt 0.88076 0.76153 0.69973 1.00000
  Pt3 Pt 0.38898 0.27137 0.69401 1.00000
  Pt4 Pt 0.11761 0.72863 0.30599 1.00000
  Pt5 Pt 0.11924 0.23847 0.30027 1.00000
  Pt6 Pt 0.61102 0.72863 0.30599 1.00000
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