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Cs2(ZrI3)3

Alexandria ALEX

Alex-ID: agm005608546 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2(ZrI3)3
Alex-ID
agm005608546
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,306.70
ų
Cell a
11.4884
Å
Cell b
11.9000
Å
Cell c
11.9000
Å
α angle
117.22
°
β angle
102.92
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(ZrI3)3
Cs
4.00 · 14.3%
Zr
6.00 · 21.4%
I
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-1.0306
eV/atom
Corrected total energy
-111.4738
eV
Raw total energy
-111.4737
eV

Electronic Structure

Indirect band gap
0.0273
eV
Direct band gap
0.0786
eV
DOS at Fermi level
11.1077
Total magnetisation
3.9988
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Cs3Zr2I9 ZrI2 CsI

Computed at

2023-06-15 07:39:53.017713

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: agm005608546).

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 agm005608546
data_agm005608546
_cell_length_a     11.48838
_cell_length_b     11.89998
_cell_length_c     11.89998
_cell_angle_alpha  117.21924
_cell_angle_beta   102.91700
_cell_angle_gamma  102.91699
_cell_volume       1306.70253
_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 0.18252 0.55628 0.23441 1.00000
  Cs2 Cs 0.81748 0.76559 0.44372 1.00000
  Cs3 Cs 0.81748 0.44372 0.76559 1.00000
  Cs4 Cs 0.18252 0.23441 0.55628 1.00000
  Zr1 Zr 0.36958 0.11377 0.11377 1.00000
  Zr2 Zr 0.63042 0.88623 0.88623 1.00000
  Zr3 Zr 0.63870 0.04524 0.21748 1.00000
  Zr4 Zr 0.36130 0.78252 0.95476 1.00000
  Zr5 Zr 0.36130 0.95476 0.78252 1.00000
  Zr6 Zr 0.63870 0.21748 0.04524 1.00000
  I1 I 0.50000 0.20204 0.79796 1.00000
  I2 I 0.18135 0.50558 0.89323 1.00000
  I3 I 0.18135 0.89323 0.50558 1.00000
  I4 I 0.81865 0.49442 0.10677 1.00000
  I5 I 0.79341 0.74512 0.74512 1.00000
  I6 I 0.20659 0.25488 0.25488 1.00000
  I7 I 0.51051 0.38964 0.18686 1.00000
  I8 I 0.48949 0.81314 0.61036 1.00000
  I9 I 0.48949 0.61036 0.81314 1.00000
  I10 I 0.51051 0.18686 0.38964 1.00000
  I11 I 0.17523 0.68956 0.68956 1.00000
  I12 I 0.81513 0.92225 0.12261 1.00000
  I13 I 0.81513 0.12261 0.92225 1.00000
  I14 I 0.18487 0.07775 0.87739 1.00000
  I15 I 0.18487 0.87739 0.07775 1.00000
  I16 I 0.50000 0.79796 0.20204 1.00000
  I17 I 0.82477 0.31044 0.31044 1.00000
  I18 I 0.81865 0.10677 0.49442 1.00000
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