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SrAgI3

Alexandria ALEX

Alex-ID: agm005804899 · Space group: C2/c (#15)

Basic Information

Formula
SrAgI3
Alex-ID
agm005804899
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
875.78
ų
Cell a
8.3814
Å
Cell b
10.3283
Å
Cell c
10.3283
Å
α angle
86.36
°
β angle
81.98
°
γ angle
81.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgI3
Sr
4.00 · 20.0%
Ag
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.0959
eV/atom
Corrected total energy
-58.6825
eV
Raw total energy
-58.6825
eV

Electronic Structure

Indirect band gap
2.7101
eV
Direct band gap
2.7101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_115_spg15

Decomposition

AgI SrI2

Computed at

2023-07-05 21:35:21.022125

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: agm005804899).

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 agm005804899
data_agm005804899
_cell_length_a     8.38140
_cell_length_b     10.32829
_cell_length_c     10.32829
_cell_angle_alpha  86.36008
_cell_angle_beta   81.97761
_cell_angle_gamma  81.97761
_cell_volume       875.77556
_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 0.25000 0.91006 0.08994 1.00000
  Sr2 Sr 0.75000 0.08994 0.91006 1.00000
  Sr3 Sr 0.25000 0.26935 0.73065 1.00000
  Sr4 Sr 0.75000 0.73065 0.26935 1.00000
  Ag1 Ag 0.70667 0.57428 0.74498 1.00000
  Ag2 Ag 0.79333 0.25502 0.42572 1.00000
  Ag3 Ag 0.29333 0.42572 0.25502 1.00000
  Ag4 Ag 0.20667 0.74498 0.57428 1.00000
  I1 I 0.62879 0.79324 0.96920 1.00000
  I2 I 0.87121 0.03080 0.20676 1.00000
  I3 I 0.37121 0.20676 0.03080 1.00000
  I4 I 0.12879 0.96920 0.79324 1.00000
  I5 I 0.88634 0.37384 0.88212 1.00000
  I6 I 0.61366 0.11788 0.62616 1.00000
  I7 I 0.11366 0.62616 0.11788 1.00000
  I8 I 0.38634 0.88212 0.37384 1.00000
  I9 I 0.38104 0.55404 0.72360 1.00000
  I10 I 0.11896 0.27640 0.44596 1.00000
  I11 I 0.61896 0.44596 0.27640 1.00000
  I12 I 0.88104 0.72360 0.55404 1.00000
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