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La2In8Si2Pt5

Alexandria ALEX

Alex-ID: agm009241589 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2In8Si2Pt5
Alex-ID
agm009241589
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
383.70
ų
Cell a
19.0990
Å
Cell b
19.0990
Å
Cell c
4.5207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2In8Si2Pt5
La
2.00 · 11.8%
In
8.00 · 47.1%
Si
2.00 · 11.8%
Pt
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.6299
eV/atom
Corrected total energy
-84.0073
eV
Raw total energy
-84.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
13.0127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

La(SiPt)2 LaIn4Pt In2Pt

Computed at

2025-01-07 01:48:23

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: agm009241589).

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 agm009241589
data_agm009241589
_cell_length_a     19.09901
_cell_length_b     19.09901
_cell_length_c     4.52074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.54513
_cell_volume       383.69752
_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 0.20280 0.79720 0.00000 1.00000
  La2 La 0.79720 0.20280 0.00000 1.00000
  In1 In 0.12946 0.87054 0.50000 1.00000
  In2 In 0.87054 0.12946 0.50000 1.00000
  In3 In 0.37014 0.62986 0.00000 1.00000
  In4 In 0.62986 0.37014 0.00000 1.00000
  In5 In 0.45694 0.54306 0.00000 1.00000
  In6 In 0.54306 0.45694 0.00000 1.00000
  In7 In 0.04342 0.95658 0.50000 1.00000
  In8 In 0.95658 0.04342 0.50000 1.00000
  Si1 Si 0.26505 0.73495 0.50000 1.00000
  Si2 Si 0.73495 0.26505 0.50000 1.00000
  Pt1 Pt 0.32642 0.67358 0.50000 1.00000
  Pt2 Pt 0.67358 0.32642 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.08676 0.91324 0.00000 1.00000
  Pt5 Pt 0.91324 0.08676 0.00000 1.00000
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