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Ba4Si2Pt

Alexandria ALEX

Alex-ID: agm096708982 · Space group: Pm (#6)

Basic Information

Formula
Ba4Si2Pt
Alex-ID
agm096708982
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
245.04
ų
Cell a
4.5878
Å
Cell b
5.1411
Å
Cell c
10.4065
Å
α angle
90.00
°
β angle
86.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Si2Pt
Ba
4.00 · 57.1%
Si
2.00 · 28.6%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-0.3955
eV/atom
Corrected total energy
-27.3933
eV
Raw total energy
-27.3933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
4.5617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6189_spg47

Decomposition

Ba2Si BaSiPt Ba3Pt

Computed at

2025-04-11 12:42:14

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: agm096708982).

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 agm096708982
data_agm096708982
_cell_length_a     4.58782
_cell_length_b     5.14107
_cell_length_c     10.40649
_cell_angle_alpha  90.00000
_cell_angle_beta   86.70325
_cell_angle_gamma  90.00000
_cell_volume       245.04496
_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 0.29960 0.00000 0.15636 1.00000
  Ba2 Ba 0.34741 0.50000 0.65748 1.00000
  Ba3 Ba 0.75385 0.50000 0.36149 1.00000
  Ba4 Ba 0.81000 0.00000 0.83148 1.00000
  Si1 Si 0.84299 0.50000 0.03449 1.00000
  Si2 Si 0.09413 0.00000 0.49853 1.00000
  Pt1 Pt 0.35201 0.50000 0.96017 1.00000
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