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Re(AgCl4)2

Alexandria ALEX

Alex-ID: agm005901002 · Space group: C2/m (#12)

Basic Information

Formula
Re(AgCl4)2
Alex-ID
agm005901002
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.79
ų
Cell a
6.5142
Å
Cell b
8.4142
Å
Cell c
8.4142
Å
α angle
44.67
°
β angle
80.27
°
γ angle
80.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(AgCl4)2
Re
1.00 · 9.1%
Ag
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.8515
eV/atom
Corrected total energy
-37.5477
eV
Raw total energy
-37.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
7.4578
Total magnetisation
-0.9692
μB

Additional Information

Prototype ID

AB2C8_1516_spg12

Decomposition

ReAg3Cl8 ReCl6 Ag3Cl4

Computed at

2023-10-10 17:44:29.438122

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: agm005901002).

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 agm005901002
data_agm005901002
_cell_length_a     6.51424
_cell_length_b     8.41418
_cell_length_c     8.41419
_cell_angle_alpha  44.67318
_cell_angle_beta   80.26813
_cell_angle_gamma  80.26816
_cell_volume       318.79090
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.43672 0.18242 0.18242 1.00000
  Ag2 Ag 0.56328 0.81758 0.81758 1.00000
  Cl1 Cl 0.24899 0.70244 0.19999 1.00000
  Cl2 Cl 0.75101 0.80001 0.29756 1.00000
  Cl3 Cl 0.09459 0.13761 0.13761 1.00000
  Cl4 Cl 0.90541 0.86239 0.86239 1.00000
  Cl5 Cl 0.24899 0.19999 0.70244 1.00000
  Cl6 Cl 0.75101 0.29756 0.80001 1.00000
  Cl7 Cl 0.64797 0.29270 0.29270 1.00000
  Cl8 Cl 0.35203 0.70730 0.70730 1.00000
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