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Sr8Ir2Br

Alexandria ALEX

Alex-ID: agm005995313 · Space group: P-1 (#2)

Basic Information

Formula
Sr8Ir2Br
Alex-ID
agm005995313
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
455.58
ų
Cell a
7.4367
Å
Cell b
8.1058
Å
Cell c
10.7886
Å
α angle
133.31
°
β angle
74.30
°
γ angle
100.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ir2Br
Sr
8.00 · 72.7%
Ir
2.00 · 18.2%
Br
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.3625
eV/atom
Corrected total energy
-36.8984
eV
Raw total energy
-36.8984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1390_spg2

Decomposition

Sr4Ir Sr2Ir2Br SrBr2

Computed at

2023-09-25 07:58:03

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: agm005995313).

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 agm005995313
data_agm005995313
_cell_length_a     7.43670
_cell_length_b     8.10583
_cell_length_c     10.78856
_cell_angle_alpha  133.30856
_cell_angle_beta   74.30479
_cell_angle_gamma  100.89840
_cell_volume       455.58283
_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 0.28134 0.77729 0.44662 1.00000
  Sr2 Sr 0.71866 0.22271 0.55334 1.00000
  Sr3 Sr 0.78703 0.63668 0.03692 1.00000
  Sr4 Sr 0.23517 0.04594 0.25540 1.00000
  Sr5 Sr 0.25904 0.57665 0.71799 1.00000
  Sr6 Sr 0.21297 0.36333 0.96307 1.00000
  Sr7 Sr 0.76483 0.95405 0.74457 1.00000
  Sr8 Sr 0.74096 0.42335 0.28201 1.00000
  Ir1 Ir 0.03548 0.18909 0.65563 1.00000
  Ir2 Ir 0.96452 0.81091 0.34435 1.00000
  Br1 Br 0.00000 0.00000 1.00000 1.00000
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