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Ca(AgI3)2

Alexandria ALEX

Alex-ID: agm097123328 · Space group: P1 (#1)

Basic Information

Formula
Ca(AgI3)2
Alex-ID
agm097123328
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
386.62
ų
Cell a
4.6264
Å
Cell b
6.9607
Å
Cell c
12.6978
Å
α angle
108.38
°
β angle
94.88
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AgI3)2
Ca
1.00 · 11.1%
Ag
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.6127
eV/atom
Corrected total energy
-22.5192
eV
Raw total energy
-22.5192
eV

Electronic Structure

Indirect band gap
1.1183
eV
Direct band gap
1.2636
eV
DOS at Fermi level
-0.0067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3928_spg12

Decomposition

AgI I CaI2

Computed at

2025-04-06 20:06:11

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: agm097123328).

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 agm097123328
data_agm097123328
_cell_length_a     4.62641
_cell_length_b     6.96067
_cell_length_c     12.69779
_cell_angle_alpha  108.37556
_cell_angle_beta   94.88285
_cell_angle_gamma  89.10127
_cell_volume       386.62047
_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
  Ca1 Ca 0.23743 0.46632 0.27831 1.00000
  Ag1 Ag 0.35924 0.02008 0.84614 1.00000
  Ag2 Ag 0.78943 0.62009 0.52504 1.00000
  I1 I 0.40993 0.42827 0.00878 1.00000
  I2 I 0.28905 0.37027 0.49825 1.00000
  I3 I 0.74767 0.78450 0.33957 1.00000
  I4 I 0.13181 0.66970 0.88405 1.00000
  I5 I 0.71061 0.16296 0.15493 1.00000
  I6 I 0.82484 0.97781 0.71492 1.00000
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