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Sr5Sb2AsI

Alexandria ALEX

Alex-ID: agm005178595 · Space group: Immm (#71)

Basic Information

Formula
Sr5Sb2AsI
Alex-ID
agm005178595
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.24
ų
Cell a
5.6901
Å
Cell b
8.1877
Å
Cell c
9.6372
Å
α angle
115.14
°
β angle
107.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Sb2AsI
Sr
5.00 · 55.6%
Sb
2.00 · 22.2%
As
1.00 · 11.1%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-1.0711
eV/atom
Corrected total energy
-32.5320
eV
Raw total energy
-32.5320
eV

Electronic Structure

Indirect band gap
0.3717
eV
Direct band gap
0.3717
eV
DOS at Fermi level
0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Sr8Sb5I Sr3SbAs Sr2AsI

Computed at

2023-01-21 01:55:27.307665

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: agm005178595).

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 agm005178595
data_agm005178595
_cell_length_a     5.69008
_cell_length_b     8.18773
_cell_length_c     9.63722
_cell_angle_alpha  115.13781
_cell_angle_beta   107.17036
_cell_angle_gamma  90.00000
_cell_volume       384.24402
_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 0.64945 0.92146 0.29891 1.00000
  Sr2 Sr 0.35055 0.07854 0.70109 1.00000
  Sr3 Sr 0.35055 0.62255 0.70109 1.00000
  Sr4 Sr 0.64945 0.37745 0.29891 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.20409 0.20409 0.40819 1.00000
  Sb2 Sb 0.79591 0.79591 0.59181 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  I1 I 0.00000 0.50000 0.00000 1.00000
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