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Rb2(ZrI3)3

Alexandria ALEX

Alex-ID: agm005608049 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2(ZrI3)3
Alex-ID
agm005608049
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,224.97
ų
Cell a
11.3443
Å
Cell b
11.5921
Å
Cell c
11.5921
Å
α angle
117.80
°
β angle
102.47
°
γ angle
102.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(ZrI3)3
Rb
4.00 · 14.3%
Zr
6.00 · 21.4%
I
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.0098
eV/atom
Corrected total energy
-111.3363
eV
Raw total energy
-111.3363
eV

Electronic Structure

Indirect band gap
0.0406
eV
Direct band gap
0.0943
eV
DOS at Fermi level
10.6726
Total magnetisation
4.0017
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

ZrI2 ZrI3 RbI

Computed at

2023-06-14 10:59:25.490069

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: agm005608049).

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 agm005608049
data_agm005608049
_cell_length_a     11.34432
_cell_length_b     11.59208
_cell_length_c     11.59207
_cell_angle_alpha  117.79504
_cell_angle_beta   102.47429
_cell_angle_gamma  102.47428
_cell_volume       1224.97116
_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
  Rb1 Rb 0.17271 0.55483 0.23115 1.00000
  Rb2 Rb 0.82729 0.76885 0.44517 1.00000
  Rb3 Rb 0.82729 0.44517 0.76885 1.00000
  Rb4 Rb 0.17271 0.23115 0.55483 1.00000
  Zr1 Zr 0.37122 0.12174 0.12174 1.00000
  Zr2 Zr 0.62878 0.87826 0.87826 1.00000
  Zr3 Zr 0.63940 0.04481 0.22088 1.00000
  Zr4 Zr 0.36060 0.77912 0.95519 1.00000
  Zr5 Zr 0.36060 0.95519 0.77912 1.00000
  Zr6 Zr 0.63940 0.22088 0.04481 1.00000
  I1 I 0.50000 0.20680 0.79320 1.00000
  I2 I 0.17719 0.49641 0.89349 1.00000
  I3 I 0.17719 0.89349 0.49641 1.00000
  I4 I 0.82281 0.50359 0.10651 1.00000
  I5 I 0.79102 0.72736 0.72736 1.00000
  I6 I 0.20898 0.27264 0.27264 1.00000
  I7 I 0.51399 0.40340 0.19596 1.00000
  I8 I 0.48601 0.80404 0.59660 1.00000
  I9 I 0.48601 0.59660 0.80404 1.00000
  I10 I 0.51399 0.19596 0.40340 1.00000
  I11 I 0.17194 0.68543 0.68543 1.00000
  I12 I 0.81558 0.91385 0.11840 1.00000
  I13 I 0.81558 0.11840 0.91385 1.00000
  I14 I 0.18442 0.08615 0.88160 1.00000
  I15 I 0.18442 0.88160 0.08615 1.00000
  I16 I 0.50000 0.79320 0.20680 1.00000
  I17 I 0.82806 0.31457 0.31457 1.00000
  I18 I 0.82281 0.10651 0.50359 1.00000
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