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RbZrAgCl6

Alexandria ALEX

Alex-ID: agm067453702 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
RbZrAgCl6
Alex-ID
agm067453702
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
301.35
ų
Cell a
6.9813
Å
Cell b
6.9813
Å
Cell c
7.0518
Å
α angle
89.30
°
β angle
90.70
°
γ angle
61.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZrAgCl6
Rb
1.00 · 11.1%
Zr
1.00 · 11.1%
Ag
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.9590
eV/atom
Corrected total energy
-37.5206
eV
Raw total energy
-37.5206
eV

Electronic Structure

Indirect band gap
2.3424
eV
Direct band gap
2.3553
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Rb2ZrCl6 ZrCl4 AgCl

Computed at

2024-12-10 16:24:48

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: agm067453702).

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 agm067453702
data_agm067453702
_cell_length_a     6.98134
_cell_length_b     6.98134
_cell_length_c     7.05178
_cell_angle_alpha  89.29846
_cell_angle_beta   90.70154
_cell_angle_gamma  61.28807
_cell_volume       301.35127
_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 0.99332 0.99332 0.50000 1.00000
  Zr1 Zr 0.33101 0.33101 0.00000 1.00000
  Ag1 Ag 0.66609 0.66609 0.00000 1.00000
  Cl1 Cl 0.60440 0.36565 0.21153 1.00000
  Cl2 Cl 0.03527 0.35194 0.78733 1.00000
  Cl3 Cl 0.61055 0.03183 0.80479 1.00000
  Cl4 Cl 0.36565 0.60440 0.78847 1.00000
  Cl5 Cl 0.35194 0.03527 0.21267 1.00000
  Cl6 Cl 0.03183 0.61055 0.19521 1.00000
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