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Rb2CuAgCl5

Alexandria ALEX

Alex-ID: agm005158147 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2CuAgCl5
Alex-ID
agm005158147
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
532.86
ų
Cell a
4.0390
Å
Cell b
10.3840
Å
Cell c
12.9525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuAgCl5
Rb
4.00 · 22.2%
Cu
2.00 · 11.1%
Ag
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.4373
eV/atom
Corrected total energy
-56.3021
eV
Raw total energy
-56.3021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
15.5918
Total magnetisation
2.0682
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

RbCuAgCl4 Rb2CuCl4 Rb2AgCl3

Computed at

2023-01-21 13:33:21.045189

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: agm005158147).

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 agm005158147
data_agm005158147
_cell_length_a     4.03896
_cell_length_b     10.38398
_cell_length_c     12.95250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.21438
_cell_volume       532.86222
_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 0.88209 0.76418 0.80585 1.00000
  Rb2 Rb 0.12344 0.24688 0.68024 1.00000
  Rb3 Rb 0.11791 0.23582 0.30585 1.00000
  Rb4 Rb 0.87656 0.75312 0.18024 1.00000
  Cu1 Cu 0.55992 0.11985 0.94300 1.00000
  Cu2 Cu 0.44008 0.88015 0.44300 1.00000
  Ag1 Ag 0.78171 0.56342 0.52827 1.00000
  Ag2 Ag 0.21829 0.43658 0.02827 1.00000
  Cl1 Cl 0.34500 0.69000 0.99204 1.00000
  Cl2 Cl 0.67080 0.34161 0.90497 1.00000
  Cl3 Cl 0.51113 0.02226 0.78477 1.00000
  Cl4 Cl 0.28783 0.57567 0.66287 1.00000
  Cl5 Cl 0.96583 0.93166 0.52197 1.00000
  Cl6 Cl 0.65500 0.31000 0.49204 1.00000
  Cl7 Cl 0.32920 0.65839 0.40497 1.00000
  Cl8 Cl 0.48887 0.97774 0.28477 1.00000
  Cl9 Cl 0.71217 0.42433 0.16287 1.00000
  Cl10 Cl 0.03417 0.06834 0.02197 1.00000
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