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Si8Pt

Alexandria ALEX

Alex-ID: agm005503898 · Space group: I4/mmm (#139)

Basic Information

Formula
Si8Pt
Alex-ID
agm005503898
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.01
ų
Cell a
5.8512
Å
Cell b
5.8512
Å
Cell c
5.8512
Å
α angle
99.76
°
β angle
99.76
°
γ angle
131.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si8Pt
Si
8.00 · 88.9%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5173
eV/atom
Formation energy
0.3705
eV/atom
Corrected total energy
-46.1373
eV
Raw total energy
-46.1373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1106
eV
DOS at Fermi level
4.3795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_39_spg139

Decomposition

SiPt Si

Computed at

2023-03-19 15:25:50.044304

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: agm005503898).

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 agm005503898
data_agm005503898
_cell_length_a     5.85122
_cell_length_b     5.85122
_cell_length_c     5.85122
_cell_angle_alpha  99.76431
_cell_angle_beta   99.76431
_cell_angle_gamma  131.36157
_cell_volume       137.01445
_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
  Si1 Si 0.66396 0.33604 0.00000 1.00000
  Si2 Si 0.33604 0.66396 0.00000 1.00000
  Si3 Si 0.00000 0.66676 0.66676 1.00000
  Si4 Si 0.33604 0.33604 0.67207 1.00000
  Si5 Si 0.66676 0.00000 0.66676 1.00000
  Si6 Si 0.66396 0.66396 0.32793 1.00000
  Si7 Si 0.00000 0.33324 0.33324 1.00000
  Si8 Si 0.33324 0.00000 0.33324 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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