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RbZnI3

Alexandria ALEX

Alex-ID: agm063077587 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
RbZnI3
Alex-ID
agm063077587
Elements
3
Sites
20
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
989.27
ų
Cell a
6.7038
Å
Cell b
9.6235
Å
Cell c
15.3342
Å
α angle
89.96
°
β angle
89.93
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnI3
Rb
4.00 · 20.0%
Zn
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.9581
eV/atom
Corrected total energy
-46.7458
eV
Raw total energy
-46.7458
eV

Electronic Structure

Indirect band gap
3.0418
eV
Direct band gap
3.0433
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1_spg62

Decomposition

Rb2ZnI4 ZnI2

Computed at

2025-02-03 12:44:44

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: agm063077587).

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 agm063077587
data_agm063077587
_cell_length_a     6.70378
_cell_length_b     9.62355
_cell_length_c     15.33424
_cell_angle_alpha  89.96246
_cell_angle_beta   89.92506
_cell_angle_gamma  89.96455
_cell_volume       989.27464
_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 0.05170 0.20094 0.80628 1.00000
  Rb2 Rb 0.55236 0.29910 0.19352 1.00000
  Rb3 Rb 0.94810 0.79914 0.30633 1.00000
  Rb4 Rb 0.44853 0.70139 0.69398 1.00000
  Zn1 Zn 0.39830 0.11674 0.55428 1.00000
  Zn2 Zn 0.10163 0.61660 0.94566 1.00000
  Zn3 Zn 0.60131 0.88299 0.05447 1.00000
  Zn4 Zn 0.89828 0.38331 0.44558 1.00000
  I1 I 0.30694 0.39649 0.98199 1.00000
  I2 I 0.67196 0.15343 0.42848 1.00000
  I3 I 0.82785 0.65299 0.07148 1.00000
  I4 I 0.19345 0.89670 0.51790 1.00000
  I5 I 0.17136 0.34653 0.57130 1.00000
  I6 I 0.80663 0.10286 0.01768 1.00000
  I7 I 0.69299 0.60330 0.48228 1.00000
  I8 I 0.32795 0.84666 0.92886 1.00000
  I9 I 0.94345 0.59458 0.78932 1.00000
  I10 I 0.44275 0.90579 0.21087 1.00000
  I11 I 0.05730 0.40607 0.28925 1.00000
  I12 I 0.55717 0.09438 0.71050 1.00000
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