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La3Si3Pt

Alexandria ALEX

Alex-ID: agm044884753 · Space group: C2/m (#12)

Basic Information

Formula
La3Si3Pt
Alex-ID
agm044884753
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.23
ų
Cell a
6.0237
Å
Cell b
6.0237
Å
Cell c
14.7065
Å
α angle
70.32
°
β angle
109.68
°
γ angle
137.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Si3Pt
La
6.00 · 42.9%
Si
6.00 · 42.9%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.9061
eV/atom
Corrected total energy
-86.9645
eV
Raw total energy
-86.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.5854
Total magnetisation
0.7040
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

La2Si3Pt LaSi LaPt

Computed at

2025-01-03 12:22:45

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: agm044884753).

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 agm044884753
data_agm044884753
_cell_length_a     6.02374
_cell_length_b     6.02374
_cell_length_c     14.70647
_cell_angle_alpha  70.32111
_cell_angle_beta   109.67889
_cell_angle_gamma  137.16649
_cell_volume       338.23260
_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 0.80606 0.19394 0.89603 1.00000
  La2 La 0.19394 0.80606 0.10397 1.00000
  La3 La 0.55284 0.44716 0.28159 1.00000
  La4 La 0.44716 0.55284 0.71841 1.00000
  La5 La 0.67675 0.32325 0.57846 1.00000
  La6 La 0.32325 0.67675 0.42154 1.00000
  Si1 Si 0.55082 0.44918 0.94145 1.00000
  Si2 Si 0.44918 0.55082 0.05855 1.00000
  Si3 Si 0.96692 0.03308 0.57138 1.00000
  Si4 Si 0.03308 0.96692 0.42862 1.00000
  Si5 Si 0.84335 0.15665 0.27461 1.00000
  Si6 Si 0.15665 0.84335 0.72539 1.00000
  Pt1 Pt 0.92236 0.07764 0.13007 1.00000
  Pt2 Pt 0.07764 0.92236 0.86993 1.00000
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