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Re2I4Cl5

Alexandria ALEX

Alex-ID: agm005682674 · Space group: P1 (#1)

Basic Information

Formula
Re2I4Cl5
Alex-ID
agm005682674
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
350.48
ų
Cell a
7.2881
Å
Cell b
8.0811
Å
Cell c
9.4034
Å
α angle
130.70
°
β angle
68.74
°
γ angle
123.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2I4Cl5
Re
2.00 · 18.2%
I
4.00 · 36.4%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-0.5171
eV/atom
Corrected total energy
-43.0539
eV
Raw total energy
-43.0539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.9043
Total magnetisation
1.4425
μB

Additional Information

Prototype ID

A2B4C5_744_spg1

Decomposition

ReI3 I ReCl3

Computed at

2023-06-21 18:43:24.015537

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: agm005682674).

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 agm005682674
data_agm005682674
_cell_length_a     7.28814
_cell_length_b     8.08110
_cell_length_c     9.40339
_cell_angle_alpha  130.69894
_cell_angle_beta   68.74376
_cell_angle_gamma  123.41342
_cell_volume       350.47649
_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
  Re1 Re 0.10898 0.88885 0.32741 1.00000
  Re2 Re 0.89147 0.11746 0.67085 1.00000
  I1 I 0.33163 0.30505 0.62855 1.00000
  I2 I 0.52164 0.95417 0.16712 1.00000
  I3 I 0.66785 0.70423 0.36690 1.00000
  I4 I 0.47874 0.06626 0.82905 1.00000
  Cl1 Cl 0.89636 0.36777 0.62603 1.00000
  Cl2 Cl 0.89169 0.91479 0.76476 1.00000
  Cl3 Cl 0.00364 0.46117 0.01426 1.00000
  Cl4 Cl 0.08167 0.04593 0.20568 1.00000
  Cl5 Cl 0.12632 0.67432 0.39939 1.00000
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