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Ba5Sn3P8

Alexandria ALEX

Alex-ID: agm009409952 · Space group: R-3m (#166)

Basic Information

Formula
Ba5Sn3P8
Alex-ID
agm009409952
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
461.92
ų
Cell a
8.7854
Å
Cell b
8.7854
Å
Cell c
8.7854
Å
α angle
58.40
°
β angle
58.40
°
γ angle
58.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sn3P8
Ba
5.00 · 31.3%
Sn
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3854
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-70.5204
eV
Raw total energy
-70.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0029
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ba(SnP)2 Ba3(SnP2)2 BaP3

Computed at

2024-07-13 03:01:55.073503

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: agm009409952).

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 agm009409952
data_agm009409952
_cell_length_a     8.78536
_cell_length_b     8.78536
_cell_length_c     8.78536
_cell_angle_alpha  58.40032
_cell_angle_beta   58.40032
_cell_angle_gamma  58.40032
_cell_volume       461.91716
_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 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  P1 P 0.78870 0.24972 0.24972 1.00000
  P2 P 0.24972 0.78870 0.24972 1.00000
  P3 P 0.24972 0.24972 0.78870 1.00000
  P4 P 0.76783 0.76783 0.76783 1.00000
  P5 P 0.21130 0.75028 0.75028 1.00000
  P6 P 0.75028 0.21130 0.75028 1.00000
  P7 P 0.75028 0.75028 0.21130 1.00000
  P8 P 0.23217 0.23217 0.23217 1.00000
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