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Sr3Pr2Bi3

Alexandria ALEX

Alex-ID: agm009779404 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sr3Pr2Bi3
Alex-ID
agm009779404
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
582.97
ų
Cell a
9.7779
Å
Cell b
9.7779
Å
Cell c
7.0408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pr2Bi3
Sr
6.00 · 37.5%
Pr
4.00 · 25.0%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.7810
eV/atom
Corrected total energy
-65.0553
eV
Raw total energy
-65.0553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7678
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C3_273_spg15

Decomposition

Pr5Bi3 Sr5Bi3

Computed at

2024-04-10 19:29:31.108312

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: agm009779404).

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 agm009779404
data_agm009779404
_cell_length_a     9.77790
_cell_length_b     9.77790
_cell_length_c     7.04083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       582.96985
_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 0.74976 0.25000 1.00000
  Sr2 Sr 0.25024 0.25024 0.25000 1.00000
  Sr3 Sr 0.74976 0.00000 0.25000 1.00000
  Sr4 Sr 0.00000 0.25024 0.75000 1.00000
  Sr5 Sr 0.74976 0.74976 0.75000 1.00000
  Sr6 Sr 0.25024 0.00000 0.75000 1.00000
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.66667 0.33333 0.50000 1.00000
  Pr3 Pr 0.66667 0.33333 0.00000 1.00000
  Pr4 Pr 0.33333 0.66667 0.50000 1.00000
  Bi1 Bi 0.00000 0.39258 0.25000 1.00000
  Bi2 Bi 0.60742 0.60742 0.25000 1.00000
  Bi3 Bi 0.39258 0.00000 0.25000 1.00000
  Bi4 Bi 0.00000 0.60742 0.75000 1.00000
  Bi5 Bi 0.39258 0.39258 0.75000 1.00000
  Bi6 Bi 0.60742 0.00000 0.75000 1.00000
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