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Sr3BiP

Alexandria ALEX

Alex-ID: agm005754242 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr3BiP
Alex-ID
agm005754242
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
718.68
ų
Cell a
9.1601
Å
Cell b
8.4889
Å
Cell c
9.3708
Å
α angle
90.00
°
β angle
80.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3BiP
Sr
12.00 · 60.0%
Bi
4.00 · 20.0%
P
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.9409
eV/atom
Corrected total energy
-76.2555
eV
Raw total energy
-76.2555
eV

Electronic Structure

Indirect band gap
0.3780
eV
Direct band gap
0.4731
eV
DOS at Fermi level
-0.0257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4869_spg14

Decomposition

Sr3BiP

Computed at

2023-07-05 11:51:56.661517

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: agm005754242).

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 agm005754242
data_agm005754242
_cell_length_a     9.16010
_cell_length_b     8.48891
_cell_length_c     9.37078
_cell_angle_alpha  89.99996
_cell_angle_beta   80.50222
_cell_angle_gamma  89.99987
_cell_volume       718.67657
_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 0.42559 0.11279 0.75348 1.00000
  Sr2 Sr 0.57441 0.88721 0.24652 1.00000
  Sr3 Sr 0.07441 0.61279 0.24652 1.00000
  Sr4 Sr 0.92559 0.38721 0.75348 1.00000
  Sr5 Sr 0.52056 0.70240 0.86730 1.00000
  Sr6 Sr 0.47944 0.29760 0.13270 1.00000
  Sr7 Sr 0.97944 0.20240 0.13270 1.00000
  Sr8 Sr 0.02056 0.79760 0.86730 1.00000
  Sr9 Sr 0.78589 0.99302 0.54969 1.00000
  Sr10 Sr 0.21411 0.00698 0.45031 1.00000
  Sr11 Sr 0.71411 0.49302 0.45031 1.00000
  Sr12 Sr 0.28589 0.50698 0.54969 1.00000
  Bi1 Bi 0.73461 0.06625 0.91150 1.00000
  Bi2 Bi 0.26539 0.93375 0.08850 1.00000
  Bi3 Bi 0.76539 0.56625 0.08850 1.00000
  Bi4 Bi 0.23461 0.43375 0.91150 1.00000
  P1 P 0.49799 0.78152 0.56058 1.00000
  P2 P 0.50201 0.21848 0.43942 1.00000
  P3 P 0.00201 0.28152 0.43941 1.00000
  P4 P 0.99799 0.71848 0.56059 1.00000
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