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Sr3Pa5Bi8

Alexandria ALEX

Alex-ID: agm009607136 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Pa5Bi8
Alex-ID
agm009607136
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
553.07
ų
Cell a
9.2810
Å
Cell b
9.2810
Å
Cell c
9.2810
Å
α angle
59.05
°
β angle
59.05
°
γ angle
59.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pa5Bi8
Sr
3.00 · 18.8%
Pa
5.00 · 31.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.3519
eV/atom
Corrected total energy
-89.2395
eV
Raw total energy
-89.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
32.5698
Total magnetisation
5.9485
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Pa4Bi5 Pa7Bi Sr2PaBi3

Computed at

2024-04-06 15:02:22

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: agm009607136).

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 agm009607136
data_agm009607136
_cell_length_a     9.28101
_cell_length_b     9.28101
_cell_length_c     9.28101
_cell_angle_alpha  59.05209
_cell_angle_beta   59.05209
_cell_angle_gamma  59.05209
_cell_volume       553.06983
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.50000 0.50000 0.00000 1.00000
  Pa5 Pa 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.73827 0.25031 0.25031 1.00000
  Bi2 Bi 0.25031 0.73827 0.25031 1.00000
  Bi3 Bi 0.25031 0.25031 0.73827 1.00000
  Bi4 Bi 0.74254 0.74254 0.74254 1.00000
  Bi5 Bi 0.26173 0.74969 0.74969 1.00000
  Bi6 Bi 0.74969 0.26173 0.74969 1.00000
  Bi7 Bi 0.74969 0.74969 0.26173 1.00000
  Bi8 Bi 0.25746 0.25746 0.25746 1.00000
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