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Sr4BiPI2

Alexandria ALEX

Alex-ID: agm004844201 · Space group: P2/m (#10)

Basic Information

Formula
Sr4BiPI2
Alex-ID
agm004844201
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
309.46
ų
Cell a
4.7270
Å
Cell b
8.4082
Å
Cell c
8.2410
Å
α angle
70.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4BiPI2
Sr
4.00 · 50.0%
Bi
1.00 · 12.5%
P
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-1.3019
eV/atom
Corrected total energy
-29.5644
eV
Raw total energy
-29.5644
eV

Electronic Structure

Indirect band gap
0.9489
eV
Direct band gap
0.9489
eV
DOS at Fermi level
-0.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sr8Bi5I Sr2PI Sr3BiI3

Computed at

2022-07-19 09:34:31.032916

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: agm004844201).

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 agm004844201
data_agm004844201
_cell_length_a     4.72699
_cell_length_b     8.40822
_cell_length_c     8.24100
_cell_angle_alpha  70.87344
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       309.46228
_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 0.70492 0.74572 1.00000
  Sr2 Sr 1.00000 0.29508 0.25428 1.00000
  Sr3 Sr 0.50000 0.69906 0.28149 1.00000
  Sr4 Sr 0.50000 0.30095 0.71850 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
  I1 I 0.00000 0.00000 1.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
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