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Sr4As2I5

Alexandria ALEX

Alex-ID: agm005662875 · Space group: Immm (#71)

Basic Information

Formula
Sr4As2I5
Alex-ID
agm005662875
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
436.38
ų
Cell a
4.6345
Å
Cell b
8.8733
Å
Cell c
11.7326
Å
α angle
112.22
°
β angle
101.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4As2I5
Sr
4.00 · 36.4%
As
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-1.3730
eV/atom
Corrected total energy
-38.9111
eV
Raw total energy
-38.9111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
4.2270
Total magnetisation
0.8618
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Sr3AsI3 SrAs3 SrI2

Computed at

2023-06-21 10:37:41.297818

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: agm005662875).

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 agm005662875
data_agm005662875
_cell_length_a     4.63455
_cell_length_b     8.87333
_cell_length_c     11.73259
_cell_angle_alpha  112.21905
_cell_angle_beta   101.39123
_cell_angle_gamma  90.00000
_cell_volume       436.37832
_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 1.00000 0.28190 0.00000 1.00000
  Sr2 Sr 0.70110 0.70110 0.40220 1.00000
  Sr3 Sr 0.00000 0.71810 1.00000 1.00000
  Sr4 Sr 0.29890 0.29890 0.59780 1.00000
  As1 As 0.44417 0.44417 0.88833 1.00000
  As2 As 0.55583 0.55583 0.11167 1.00000
  I1 I 0.83105 0.06651 0.66211 1.00000
  I2 I 0.83105 0.59560 0.66211 1.00000
  I3 I 0.16895 0.40440 0.33789 1.00000
  I4 I 0.16895 0.93349 0.33789 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
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