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Cs3AgI2

Alexandria ALEX

Alex-ID: agm005672052 · Space group: C2/m (#12)

Basic Information

Formula
Cs3AgI2
Alex-ID
agm005672052
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
717.81
ų
Cell a
9.5719
Å
Cell b
9.5718
Å
Cell c
9.5930
Å
α angle
99.57
°
β angle
99.57
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3AgI2
Cs
6.00 · 50.0%
Ag
2.00 · 16.7%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.9992
eV/atom
Corrected total energy
-29.0323
eV
Raw total energy
-29.0323
eV

Electronic Structure

Indirect band gap
2.0595
eV
Direct band gap
2.0595
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

Cs Ag CsI

Computed at

2023-08-07 02:41:48.383978

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: agm005672052).

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 agm005672052
data_agm005672052
_cell_length_a     9.57190
_cell_length_b     9.57184
_cell_length_c     9.59302
_cell_angle_alpha  99.57246
_cell_angle_beta   99.57329
_cell_angle_gamma  120.00252
_cell_volume       717.80898
_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
  Cs1 Cs 0.58476 0.91809 0.75133 1.00000
  Cs2 Cs 0.08190 0.41523 0.24867 1.00000
  Cs3 Cs 0.91628 0.58356 0.75082 1.00000
  Cs4 Cs 0.25023 0.24961 0.75083 1.00000
  Cs5 Cs 0.41644 0.08372 0.24918 1.00000
  Cs6 Cs 0.75039 0.74977 0.24917 1.00000
  Ag1 Ag 0.00048 0.99952 1.00000 1.00000
  Ag2 Ag 0.66619 0.33381 1.00000 1.00000
  I1 I 0.83334 0.16666 0.50000 1.00000
  I2 I 0.33333 0.66666 0.00000 1.00000
  I3 I 0.16692 0.83307 0.50000 1.00000
  I4 I 0.49975 0.50026 0.50000 1.00000
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