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RbCd2PbBr8

Alexandria ALEX

Alex-ID: agm004890239 · Space group: I-4m2 (#119)

Basic Information

Formula
RbCd2PbBr8
Alex-ID
agm004890239
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
496.47
ų
Cell a
8.7036
Å
Cell b
8.7036
Å
Cell c
8.7036
Å
α angle
104.85
°
β angle
104.85
°
γ angle
119.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd2PbBr8
Rb
1.00 · 8.3%
Cd
2.00 · 16.7%
Pb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.8288
eV/atom
Corrected total energy
-29.8513
eV
Raw total energy
-29.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
24.2784
Total magnetisation
0.3261
μB

Additional Information

Prototype ID

ABC2D8_111_spg119

Decomposition

RbBr3 CdBr2 Rb2Pb3Br8 PbBr2

Computed at

2022-12-19 02:27:37.039091

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: agm004890239).

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 agm004890239
data_agm004890239
_cell_length_a     8.70358
_cell_length_b     8.70358
_cell_length_c     8.70358
_cell_angle_alpha  104.84922
_cell_angle_beta   104.84922
_cell_angle_gamma  119.17296
_cell_volume       496.46651
_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 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.37310 0.07407 0.29903 1.00000
  Br2 Br 0.29063 0.46680 0.17617 1.00000
  Br3 Br 0.29063 0.11446 0.82383 1.00000
  Br4 Br 0.77503 0.07407 0.70097 1.00000
  Br5 Br 0.88554 0.70937 0.17617 1.00000
  Br6 Br 0.92593 0.22497 0.29903 1.00000
  Br7 Br 0.92593 0.62690 0.70097 1.00000
  Br8 Br 0.53320 0.70937 0.82383 1.00000
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