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CaCdPbBr6

Alexandria ALEX

Alex-ID: agm005084366 · Space group: P-31c (#163)

Basic Information

Formula
CaCdPbBr6
Alex-ID
agm005084366
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
609.11
ų
Cell a
7.2777
Å
Cell b
7.2777
Å
Cell c
13.2792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdPbBr6
Ca
2.00 · 11.1%
Cd
2.00 · 11.1%
Pb
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.2413
eV/atom
Corrected total energy
-55.6857
eV
Raw total energy
-55.6857
eV

Electronic Structure

Indirect band gap
2.9743
eV
Direct band gap
3.0459
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CdBr2 CaPbBr4

Computed at

2022-08-06 10:35:05.153845

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: agm005084366).

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 agm005084366
data_agm005084366
_cell_length_a     7.27773
_cell_length_b     7.27773
_cell_length_c     13.27921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       609.10875
_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
  Ca1 Ca 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  Cd1 Cd 0.66667 0.33333 0.25000 1.00000
  Cd2 Cd 0.33333 0.66667 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.65434 0.64401 0.12826 1.00000
  Br2 Br 0.98967 0.34566 0.12826 1.00000
  Br3 Br 0.34566 0.98967 0.62826 1.00000
  Br4 Br 0.01033 0.65434 0.87174 1.00000
  Br5 Br 0.35599 0.34566 0.37174 1.00000
  Br6 Br 0.98967 0.64401 0.37174 1.00000
  Br7 Br 0.64401 0.98967 0.87174 1.00000
  Br8 Br 0.65434 0.01033 0.37174 1.00000
  Br9 Br 0.01033 0.35599 0.62826 1.00000
  Br10 Br 0.35599 0.01033 0.12826 1.00000
  Br11 Br 0.64401 0.65434 0.62826 1.00000
  Br12 Br 0.34566 0.35599 0.87174 1.00000
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