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Ba8Sr4I

Alexandria ALEX

Alex-ID: agm097808375 · Space group: Cm (#8)

Basic Information

Formula
Ba8Sr4I
Alex-ID
agm097808375
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
758.92
ų
Cell a
4.2908
Å
Cell b
14.1929
Å
Cell c
14.4514
Å
α angle
60.71
°
β angle
82.63
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Sr4I
Ba
8.00 · 61.5%
Sr
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.1410
eV/atom
Corrected total energy
-25.5237
eV
Raw total energy
-25.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
18.9217
Total magnetisation
0.5827
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ba15Sr Sr BaI2

Computed at

2025-06-19 04:28:00

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: agm097808375).

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 agm097808375
data_agm097808375
_cell_length_a     4.29085
_cell_length_b     14.19291
_cell_length_c     14.45142
_cell_angle_alpha  60.70768
_cell_angle_beta   82.62575
_cell_angle_gamma  90.23679
_cell_volume       758.92239
_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 0.65560 0.15707 0.18861 1.00000
  Ba2 Ba 0.65860 0.65531 0.18843 1.00000
  Ba3 Ba 0.65400 0.65543 0.68857 1.00000
  Ba4 Ba 0.46218 0.19690 0.60662 1.00000
  Ba5 Ba 0.46293 0.81345 0.37362 1.00000
  Ba6 Ba 0.13861 0.34801 0.30504 1.00000
  Ba7 Ba 0.30376 0.31473 0.85130 1.00000
  Ba8 Ba 0.31292 0.83313 0.85162 1.00000
  Sr1 Sr 0.17193 0.96330 0.07439 1.00000
  Sr2 Sr 0.86606 0.50221 0.99568 1.00000
  Sr3 Sr 0.99714 0.49783 0.51473 1.00000
  Sr4 Sr 0.99657 0.98774 0.51475 1.00000
  I1 I 0.81971 0.07489 0.84663 1.00000
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