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Sr4Bi2I3

Alexandria ALEX

Alex-ID: agm005694387 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr4Bi2I3
Alex-ID
agm005694387
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
401.99
ų
Cell a
4.7831
Å
Cell b
4.7831
Å
Cell c
20.2856
Å
α angle
90.03
°
β angle
89.97
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Bi2I3
Sr
4.00 · 44.4%
Bi
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-1.2303
eV/atom
Corrected total energy
-30.2432
eV
Raw total energy
-30.2432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.1451
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Sr11Bi10 Sr3BiI3 Sr2Bi3

Computed at

2023-06-30 21:48:05.361691

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: agm005694387).

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 agm005694387
data_agm005694387
_cell_length_a     4.78315
_cell_length_b     4.78315
_cell_length_c     20.28562
_cell_angle_alpha  90.02567
_cell_angle_beta   89.97433
_cell_angle_gamma  119.98532
_cell_volume       401.98527
_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 0.33354 0.66646 0.88474 1.00000
  Sr2 Sr 0.99937 0.00063 0.31078 1.00000
  Sr3 Sr 0.00063 0.99937 0.68922 1.00000
  Sr4 Sr 0.66646 0.33354 0.11526 1.00000
  Bi1 Bi 0.66709 0.33291 0.79426 1.00000
  Bi2 Bi 0.33291 0.66709 0.20574 1.00000
  I1 I 0.66585 0.33415 0.39967 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33415 0.66585 0.60033 1.00000
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