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Sr2BiI

Alexandria ALEX

Alex-ID: agm005667989 · Space group: C2/c (#15)

Basic Information

Formula
Sr2BiI
Alex-ID
agm005667989
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
661.40
ų
Cell a
8.5721
Å
Cell b
8.5078
Å
Cell c
10.8332
Å
α angle
104.77
°
β angle
105.01
°
γ angle
110.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2BiI
Sr
8.00 · 50.0%
Bi
4.00 · 25.0%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.2302
eV/atom
Corrected total energy
-54.9235
eV
Raw total energy
-54.9235
eV

Electronic Structure

Indirect band gap
1.0359
eV
Direct band gap
1.0359
eV
DOS at Fermi level
-0.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Sr8Bi5I Sr3BiI3

Computed at

2023-07-13 14:08:15.298766

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: agm005667989).

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 agm005667989
data_agm005667989
_cell_length_a     8.57209
_cell_length_b     8.50781
_cell_length_c     10.83325
_cell_angle_alpha  104.77128
_cell_angle_beta   105.00837
_cell_angle_gamma  110.36946
_cell_volume       661.40188
_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 0.72773 0.45054 0.87379 1.00000
  Sr2 Sr 0.14607 0.92326 0.87380 1.00000
  Sr3 Sr 0.27227 0.54946 0.12621 1.00000
  Sr4 Sr 0.85393 0.07674 0.12620 1.00000
  Sr5 Sr 0.95249 0.67466 0.37639 1.00000
  Sr6 Sr 0.57609 0.79827 0.62361 1.00000
  Sr7 Sr 0.04751 0.32534 0.62361 1.00000
  Sr8 Sr 0.42391 0.20173 0.37639 1.00000
  Bi1 Bi 0.93127 0.18127 0.86254 1.00000
  Bi2 Bi 0.06873 0.81873 0.13746 1.00000
  Bi3 Bi 0.19387 0.44387 0.38774 1.00000
  Bi4 Bi 0.80613 0.55613 0.61226 1.00000
  I1 I 0.31936 0.06936 0.63871 1.00000
  I2 I 0.55585 0.30585 0.11170 1.00000
  I3 I 0.68064 0.93064 0.36129 1.00000
  I4 I 0.44415 0.69415 0.88830 1.00000
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