Navigation

HEAS Data Platform · Materials Science Database

Cs3Ag2I

Alexandria ALEX

Alex-ID: agm034795136 · Space group: Immm (#71)

Basic Information

Formula
Cs3Ag2I
Alex-ID
agm034795136
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.31
ų
Cell a
9.5592
Å
Cell b
9.5592
Å
Cell c
9.5592
Å
α angle
146.72
°
β angle
132.13
°
γ angle
59.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ag2I
Cs
3.00 · 50.0%
Ag
2.00 · 33.3%
I
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.4490
eV/atom
Corrected total energy
-12.5161
eV
Raw total energy
-12.5161
eV

Electronic Structure

Indirect band gap
1.6185
eV
Direct band gap
1.7476
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Cs Ag CsI

Computed at

2025-04-13 11:45:21

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: agm034795136).

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 agm034795136
data_agm034795136
_cell_length_a     9.55916
_cell_length_b     9.55916
_cell_length_c     9.55916
_cell_angle_alpha  146.72070
_cell_angle_beta   132.13270
_cell_angle_gamma  59.54539
_cell_volume       352.30690
_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 0.33264 0.83264 0.50000 1.00000
  Cs2 Cs 0.66736 0.16736 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.83338 0.83338 0.00000 1.00000
  Ag2 Ag 0.16662 0.16662 0.00000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
Get direct link