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K2RbZn2Cl7

Alexandria ALEX

Alex-ID: agm031474099 · Space group: C2 (#5)

Basic Information

Formula
K2RbZn2Cl7
Alex-ID
agm031474099
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
378.20
ų
Cell a
7.0481
Å
Cell b
7.0703
Å
Cell c
9.5550
Å
α angle
88.64
°
β angle
116.51
°
γ angle
114.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbZn2Cl7
K
2.00 · 16.7%
Rb
1.00 · 8.3%
Zn
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.9367
eV/atom
Corrected total energy
-37.7458
eV
Raw total energy
-37.7458
eV

Electronic Structure

Indirect band gap
4.3904
eV
Direct band gap
4.3904
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

RbZnCl3 K2ZnCl4

Computed at

2024-12-31 01:42:47

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: agm031474099).

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 agm031474099
data_agm031474099
_cell_length_a     7.04807
_cell_length_b     7.07033
_cell_length_c     9.55497
_cell_angle_alpha  88.64117
_cell_angle_beta   116.51004
_cell_angle_gamma  114.97113
_cell_volume       378.20442
_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
  K1 K 0.45727 0.74185 0.19799 1.00000
  K2 K 0.53970 0.25402 0.79966 1.00000
  Rb1 Rb 0.99620 0.49501 0.50044 1.00000
  Zn1 Zn 0.91022 0.89218 0.78758 1.00000
  Zn2 Zn 0.10734 0.12576 0.21253 1.00000
  Cl1 Cl 0.95769 0.01046 0.57520 1.00000
  Cl2 Cl 0.02136 0.62891 0.84554 1.00000
  Cl3 Cl 0.55131 0.80107 0.76877 1.00000
  Cl4 Cl 0.43639 0.38544 0.42355 1.00000
  Cl5 Cl 0.03859 0.78821 0.23512 1.00000
  Cl6 Cl 0.19774 0.19726 0.99862 1.00000
  Cl7 Cl 0.78619 0.17983 0.15501 1.00000
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