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Ba3SnPt

Alexandria ALEX

Alex-ID: agm003722016 · Space group: Pm (#6)

Basic Information

Formula
Ba3SnPt
Alex-ID
agm003722016
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
406.99
ų
Cell a
5.8537
Å
Cell b
8.6199
Å
Cell c
8.2206
Å
α angle
101.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SnPt
Ba
6.00 · 60.0%
Sn
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-37.2944
eV
Raw total energy
-37.2944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
4.4465
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4932_spg6

Decomposition

Ba2Sn BaPt

Computed at

2022-04-18 00:03:17.241961

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: agm003722016).

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 agm003722016
data_agm003722016
_cell_length_a     5.85368
_cell_length_b     8.61993
_cell_length_c     8.22063
_cell_angle_alpha  101.13402
_cell_angle_beta   90.00356
_cell_angle_gamma  89.99992
_cell_volume       406.99243
_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 0.54334 0.95472 0.66526 1.00000
  Ba2 Ba 0.54304 0.36338 0.97696 1.00000
  Ba3 Ba 0.04324 0.16981 0.41985 1.00000
  Ba4 Ba 0.04309 0.67133 0.89014 1.00000
  Ba5 Ba 0.54306 0.50846 0.43257 1.00000
  Ba6 Ba 0.54322 0.91156 0.15214 1.00000
  Sn1 Sn 0.04299 0.74133 0.37024 1.00000
  Sn2 Sn 0.04304 0.13325 0.97087 1.00000
  Pt1 Pt 0.54306 0.65519 0.80952 1.00000
  Pt2 Pt 0.04308 0.43423 0.18932 1.00000
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