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La8SiPt2

Alexandria ALEX

Alex-ID: agm006010680 · Space group: Cm (#8)

Basic Information

Formula
La8SiPt2
Alex-ID
agm006010680
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
351.66
ų
Cell a
6.6866
Å
Cell b
7.9632
Å
Cell c
7.9632
Å
α angle
114.84
°
β angle
102.63
°
γ angle
102.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SiPt2
La
8.00 · 72.7%
Si
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.4755
eV/atom
Corrected total energy
-62.2493
eV
Raw total energy
-62.2493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
13.5471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

La5Si3 La7Pt3 La

Computed at

2023-09-30 05:35:38

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: agm006010680).

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 agm006010680
data_agm006010680
_cell_length_a     6.68657
_cell_length_b     7.96319
_cell_length_c     7.96319
_cell_angle_alpha  114.83981
_cell_angle_beta   102.62586
_cell_angle_gamma  102.62587
_cell_volume       351.65576
_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 0.60268 0.35880 0.09301 1.00000
  La2 La 0.60268 0.09301 0.35880 1.00000
  La3 La 0.17806 0.35633 0.35633 1.00000
  La4 La 0.97315 0.19664 0.80138 1.00000
  La5 La 0.97315 0.80138 0.19664 1.00000
  La6 La 0.79371 0.65693 0.65693 1.00000
  La7 La 0.34874 0.91197 0.64251 1.00000
  La8 La 0.34874 0.64251 0.91197 1.00000
  Si1 Si 0.20693 0.00841 0.00841 1.00000
  Pt1 Pt 0.48592 0.68981 0.31815 1.00000
  Pt2 Pt 0.48592 0.31815 0.68981 1.00000
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