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RbAs(PbBr4)2

Alexandria ALEX

Alex-ID: agm004907948 · Space group: P2/m (#10)

Basic Information

Formula
RbAs(PbBr4)2
Alex-ID
agm004907948
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
450.14
ų
Cell a
7.1307
Å
Cell b
6.8378
Å
Cell c
9.2347
Å
α angle
89.92
°
β angle
89.97
°
γ angle
88.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs(PbBr4)2
Rb
1.00 · 8.3%
As
1.00 · 8.3%
Pb
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.8431
eV/atom
Corrected total energy
-36.5343
eV
Raw total energy
-36.5343
eV

Electronic Structure

Indirect band gap
1.9323
eV
Direct band gap
2.1944
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Rb3As2Br9 AsBr3 PbBr2

Computed at

2022-08-10 05:38:43.385495

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: agm004907948).

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 agm004907948
data_agm004907948
_cell_length_a     7.13065
_cell_length_b     6.83784
_cell_length_c     9.23474
_cell_angle_alpha  89.91804
_cell_angle_beta   89.96714
_cell_angle_gamma  88.60130
_cell_volume       450.13529
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50001 0.49970 0.75641 1.00000
  Pb2 Pb 0.49999 0.50030 0.24359 1.00000
  Br1 Br 0.15137 0.76532 0.20307 1.00000
  Br2 Br 0.68985 0.77380 0.99979 1.00000
  Br3 Br 0.84774 0.23392 0.20271 1.00000
  Br4 Br 0.84863 0.23468 0.79693 1.00000
  Br5 Br 0.31015 0.22620 0.00021 1.00000
  Br6 Br 0.15226 0.76608 0.79729 1.00000
  Br7 Br 0.61784 0.73176 0.49973 1.00000
  Br8 Br 0.38216 0.26824 0.50027 1.00000
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