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BaSr2I6

Alexandria ALEX

Alex-ID: agm005649634 · Space group: C2/m (#12)

Basic Information

Formula
BaSr2I6
Alex-ID
agm005649634
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.68
ų
Cell a
4.9669
Å
Cell b
9.4796
Å
Cell c
10.6180
Å
α angle
98.31
°
β angle
103.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2I6
Ba
1.00 · 11.1%
Sr
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.7200
eV/atom
Corrected total energy
-30.0829
eV
Raw total energy
-30.0829
eV

Electronic Structure

Indirect band gap
3.7883
eV
Direct band gap
3.8164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

SrI2 BaI2

Computed at

2023-07-09 15:25:07.757500

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: agm005649634).

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 agm005649634
data_agm005649634
_cell_length_a     4.96694
_cell_length_b     9.47959
_cell_length_c     10.61801
_cell_angle_alpha  98.30971
_cell_angle_beta   103.52633
_cell_angle_gamma  90.00000
_cell_volume       480.67623
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Sr1 Sr 0.83091 0.66191 0.66182 1.00000
  Sr2 Sr 0.16909 0.33809 0.33818 1.00000
  I1 I 0.33023 0.89627 0.66047 1.00000
  I2 I 0.00722 0.25678 0.01443 1.00000
  I3 I 0.66945 0.57358 0.33890 1.00000
  I4 I 0.99278 0.74321 0.98557 1.00000
  I5 I 0.66977 0.10373 0.33953 1.00000
  I6 I 0.33055 0.42642 0.66110 1.00000
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