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Zn2ReI8

Alexandria ALEX

Alex-ID: agm005994236 · Space group: C2/m (#12)

Basic Information

Formula
Zn2ReI8
Alex-ID
agm005994236
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
475.00
ų
Cell a
6.8852
Å
Cell b
8.7598
Å
Cell c
8.7598
Å
α angle
64.06
°
β angle
90.92
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2ReI8
Zn
2.00 · 18.2%
Re
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.2318
eV/atom
Corrected total energy
-29.9556
eV
Raw total energy
-29.9556
eV

Electronic Structure

Indirect band gap
0.4549
eV
Direct band gap
0.4760
eV
DOS at Fermi level
-0.4656
Total magnetisation
2.8978
μB

Additional Information

Prototype ID

AB2C8_40_spg12

Decomposition

ReI3 I ZnI2

Computed at

2023-10-02 00:25:27

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: agm005994236).

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 agm005994236
data_agm005994236
_cell_length_a     6.88516
_cell_length_b     8.75982
_cell_length_c     8.75982
_cell_angle_alpha  64.05643
_cell_angle_beta   90.92316
_cell_angle_gamma  90.92317
_cell_volume       475.00016
_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
  Zn1 Zn 0.41636 0.17012 0.17012 1.00000
  Zn2 Zn 0.58364 0.82988 0.82988 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  I1 I 0.75879 0.72169 0.13873 1.00000
  I2 I 0.75879 0.13873 0.72169 1.00000
  I3 I 0.24121 0.27831 0.86127 1.00000
  I4 I 0.65501 0.66395 0.66395 1.00000
  I5 I 0.24121 0.86127 0.27831 1.00000
  I6 I 0.80465 0.16130 0.16130 1.00000
  I7 I 0.19535 0.83870 0.83870 1.00000
  I8 I 0.34499 0.33605 0.33605 1.00000
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