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SrPrBi2

Alexandria ALEX

Alex-ID: agm005690377 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrPrBi2
Alex-ID
agm005690377
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
601.05
ų
Cell a
6.6883
Å
Cell b
6.6882
Å
Cell c
13.4380
Å
α angle
90.00
°
β angle
90.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrBi2
Sr
4.00 · 25.0%
Pr
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.7810
eV/atom
Corrected total energy
-69.4379
eV
Raw total energy
-69.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
13.7410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_790_spg15

Decomposition

Sr2Bi3 Sr11Bi10 PrBi

Computed at

2023-07-13 14:51:47.028785

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: agm005690377).

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 agm005690377
data_agm005690377
_cell_length_a     6.68831
_cell_length_b     6.68818
_cell_length_c     13.43801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.84945
_cell_angle_gamma  90.00000
_cell_volume       601.05110
_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 0.50095 0.75115 0.37487 1.00000
  Sr2 Sr 0.49905 0.24885 0.62513 1.00000
  Sr3 Sr 0.99905 0.75115 0.12513 1.00000
  Sr4 Sr 0.00095 0.24885 0.87487 1.00000
  Pr1 Pr 0.99969 0.74929 0.62496 1.00000
  Pr2 Pr 0.00031 0.25071 0.37504 1.00000
  Pr3 Pr 0.50031 0.74929 0.87504 1.00000
  Pr4 Pr 0.49969 0.25071 0.12496 1.00000
  Bi1 Bi 0.99998 0.25119 0.13363 1.00000
  Bi2 Bi 0.00002 0.74881 0.86637 1.00000
  Bi3 Bi 0.50002 0.25119 0.36637 1.00000
  Bi4 Bi 0.49998 0.74881 0.63363 1.00000
  Bi5 Bi 0.50156 0.24924 0.88366 1.00000
  Bi6 Bi 0.49844 0.75076 0.11634 1.00000
  Bi7 Bi 0.99844 0.24924 0.61634 1.00000
  Bi8 Bi 0.00156 0.75076 0.38366 1.00000
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