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BaSrI4

Alexandria ALEX

Alex-ID: agm002189482 · Space group: I4_1/a (#88)

Basic Information

Formula
BaSrI4
Alex-ID
agm002189482
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
555.75
ų
Cell a
8.2273
Å
Cell b
8.2274
Å
Cell c
10.0640
Å
α angle
114.15
°
β angle
114.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrI4
I
8.00 · 66.7%
Sr
2.00 · 16.7%
Ba
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.7131
eV/atom
Corrected total energy
-40.1827
eV
Raw total energy
-40.1827
eV

Electronic Structure

Indirect band gap
3.2732
eV
Direct band gap
3.2846
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

SrI2 BaI2

Computed at

2018-06-18 04:19:53

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: agm002189482).

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 agm002189482
data_agm002189482
_cell_length_a     8.22727
_cell_length_b     8.22735
_cell_length_c     10.06404
_cell_angle_alpha  114.14974
_cell_angle_beta   114.12516
_cell_angle_gamma  89.99912
_cell_volume       555.75412
_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
  I1 I 0.50148 0.75520 0.99340 1.00000
  I2 I 0.74482 0.50798 0.50659 1.00000
  I3 I 0.26185 0.99856 0.50668 1.00000
  I4 I 0.00795 0.76185 0.00666 1.00000
  I5 I 0.99205 0.23815 0.99334 1.00000
  I6 I 0.73815 0.00144 0.49332 1.00000
  I7 I 0.25518 0.49202 0.49341 1.00000
  I8 I 0.49852 0.24480 0.00660 1.00000
  Sr1 Sr 0.37504 0.12502 0.25001 1.00000
  Sr2 Sr 0.62496 0.87498 0.74999 1.00000
  Ba1 Ba 0.12501 0.37502 0.75001 1.00000
  Ba2 Ba 0.87499 0.62498 0.24999 1.00000
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