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RbCa2PbBr8

Alexandria ALEX

Alex-ID: agm004908136 · Space group: P2/m (#10)

Basic Information

Formula
RbCa2PbBr8
Alex-ID
agm004908136
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
445.52
ų
Cell a
7.0607
Å
Cell b
6.8548
Å
Cell c
9.2062
Å
α angle
89.98
°
β angle
89.99
°
γ angle
89.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa2PbBr8
Rb
1.00 · 8.3%
Ca
2.00 · 16.7%
Pb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-1.4505
eV/atom
Corrected total energy
-39.4692
eV
Raw total energy
-39.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0277
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Rb2Pb3Br8 Ca3PbBr8 RbBr3 CaBr2

Computed at

2022-12-19 06:31:07.701918

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: agm004908136).

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 agm004908136
data_agm004908136
_cell_length_a     7.06068
_cell_length_b     6.85484
_cell_length_c     9.20619
_cell_angle_alpha  89.98405
_cell_angle_beta   89.99197
_cell_angle_gamma  89.08079
_cell_volume       445.52064
_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 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.50004 0.49998 0.75165 1.00000
  Ca2 Ca 0.49996 0.50002 0.24835 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15351 0.73607 0.22019 1.00000
  Br2 Br 0.64863 0.74475 0.99996 1.00000
  Br3 Br 0.84627 0.26375 0.22015 1.00000
  Br4 Br 0.84649 0.26393 0.77981 1.00000
  Br5 Br 0.35137 0.25525 0.00004 1.00000
  Br6 Br 0.15373 0.73625 0.77985 1.00000
  Br7 Br 0.61570 0.72786 0.49994 1.00000
  Br8 Br 0.38430 0.27214 0.50006 1.00000
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