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Rb2CuPbCl5

Alexandria ALEX

Alex-ID: agm005158181 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2CuPbCl5
Alex-ID
agm005158181
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
556.56
ų
Cell a
4.2108
Å
Cell b
9.8131
Å
Cell c
13.7903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuPbCl5
Rb
4.00 · 22.2%
Cu
2.00 · 11.1%
Pb
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-1.6790
eV/atom
Corrected total energy
-62.3678
eV
Raw total energy
-62.3678
eV

Electronic Structure

Indirect band gap
1.7842
eV
Direct band gap
1.7846
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Rb(CuCl2)2 Rb2PbCl4 RbPbCl3 Cu

Computed at

2023-01-21 13:00:29.554792

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: agm005158181).

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 agm005158181
data_agm005158181
_cell_length_a     4.21082
_cell_length_b     9.81308
_cell_length_c     13.79033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.38920
_cell_volume       556.56122
_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 0.87294 0.74588 0.82475 1.00000
  Rb2 Rb 0.11371 0.22742 0.69216 1.00000
  Rb3 Rb 0.12706 0.25412 0.32475 1.00000
  Rb4 Rb 0.88629 0.77258 0.19216 1.00000
  Cu1 Cu 0.52522 0.05043 0.94996 1.00000
  Cu2 Cu 0.47478 0.94957 0.44996 1.00000
  Pb1 Pb 0.80239 0.60479 0.51286 1.00000
  Pb2 Pb 0.19761 0.39521 0.01286 1.00000
  Cl1 Cl 0.34259 0.68519 0.01042 1.00000
  Cl2 Cl 0.69665 0.39330 0.86496 1.00000
  Cl3 Cl 0.50051 0.00103 0.78959 1.00000
  Cl4 Cl 0.29682 0.59364 0.65940 1.00000
  Cl5 Cl 0.96595 0.93189 0.51986 1.00000
  Cl6 Cl 0.65741 0.31481 0.51042 1.00000
  Cl7 Cl 0.30335 0.60670 0.36496 1.00000
  Cl8 Cl 0.49949 0.99897 0.28959 1.00000
  Cl9 Cl 0.70318 0.40636 0.15940 1.00000
  Cl10 Cl 0.03405 0.06811 0.01986 1.00000
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