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BaSiPt2

Alexandria ALEX

Alex-ID: agm005686408 · Space group: Pnma (#62)

Basic Information

Formula
BaSiPt2
Alex-ID
agm005686408
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
368.27
ų
Cell a
4.4671
Å
Cell b
7.4222
Å
Cell c
11.1073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSiPt2
Ba
4.00 · 25.0%
Si
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8714
eV/atom
Corrected total energy
-92.0290
eV
Raw total energy
-92.0290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.7633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1446_spg62

Decomposition

BaSiPt2

Computed at

2023-07-13 12:32:24.196468

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: agm005686408).

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 agm005686408
data_agm005686408
_cell_length_a     4.46706
_cell_length_b     7.42218
_cell_length_c     11.10728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.26613
_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 0.75000 0.64258 0.62443 1.00000
  Ba2 Ba 0.25000 0.85742 0.12443 1.00000
  Ba3 Ba 0.25000 0.35742 0.37557 1.00000
  Ba4 Ba 0.75000 0.14258 0.87557 1.00000
  Si1 Si 0.75000 0.97588 0.36426 1.00000
  Si2 Si 0.25000 0.52412 0.86426 1.00000
  Si3 Si 0.25000 0.02412 0.63574 1.00000
  Si4 Si 0.75000 0.47588 0.13574 1.00000
  Pt1 Pt 0.75000 0.10727 0.56287 1.00000
  Pt2 Pt 0.25000 0.39273 0.06287 1.00000
  Pt3 Pt 0.25000 0.89273 0.43713 1.00000
  Pt4 Pt 0.75000 0.60727 0.93713 1.00000
  Pt5 Pt 0.75000 0.66847 0.30607 1.00000
  Pt6 Pt 0.25000 0.83153 0.80607 1.00000
  Pt7 Pt 0.25000 0.33153 0.69393 1.00000
  Pt8 Pt 0.75000 0.16847 0.19393 1.00000
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