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Ba(SiPt2)3

Alexandria ALEX

Alex-ID: agm005999220 · Space group: R3 (#146)

Basic Information

Formula
Ba(SiPt2)3
Alex-ID
agm005999220
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
188.01
ų
Cell a
6.4306
Å
Cell b
6.4306
Å
Cell c
6.4301
Å
α angle
90.00
°
β angle
120.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SiPt2)3
Ba
1.00 · 10.0%
Si
3.00 · 30.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-0.6549
eV/atom
Corrected total energy
-61.2687
eV
Raw total energy
-61.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1354
eV
DOS at Fermi level
3.5968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_142_spg146

Decomposition

Ba3Si11Pt23 BaSiPt

Computed at

2023-09-21 20:15:32

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: agm005999220).

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 agm005999220
data_agm005999220
_cell_length_a     6.43056
_cell_length_b     6.43060
_cell_length_c     6.43013
_cell_angle_alpha  89.99968
_cell_angle_beta   120.00209
_cell_angle_gamma  120.00064
_cell_volume       188.01305
_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
  Ba1 Ba 0.84049 0.92024 0.76075 1.00000
  Si1 Si 0.62111 0.31056 0.93167 1.00000
  Si2 Si 0.38136 0.69068 0.07204 1.00000
  Si3 Si 0.27387 0.13694 0.41080 1.00000
  Pt1 Pt 0.26729 0.40043 0.70872 1.00000
  Pt2 Pt 0.11107 0.68655 0.23285 1.00000
  Pt3 Pt 0.80834 0.12179 0.23286 1.00000
  Pt4 Pt 0.30828 0.86686 0.70872 1.00000
  Pt5 Pt 0.84186 0.44142 0.70872 1.00000
  Pt6 Pt 0.54632 0.42453 0.23286 1.00000
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