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KPbBr3O

Alexandria ALEX

Alex-ID: agm005237933 · Space group: Cmc2_1 (#36)

Basic Information

Formula
KPbBr3O
Alex-ID
agm005237933
Elements
4
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
410.92
ų
Cell a
11.8087
Å
Cell b
11.8087
Å
Cell c
7.9674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPbBr3O
K
2.00 · 16.7%
Pb
2.00 · 16.7%
Br
6.00 · 50.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-1.0762
eV/atom
Corrected total energy
-42.4892
eV
Raw total energy
-41.0846
eV

Electronic Structure

Indirect band gap
2.1055
eV
Direct band gap
2.2163
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_840_spg36

Decomposition

K2PbBr4 Pb(BrO)2

Computed at

2023-05-06 04:13:32.089667

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: agm005237933).

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 agm005237933
data_agm005237933
_cell_length_a     11.80873
_cell_length_b     11.80873
_cell_length_c     7.96737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.29290
_cell_volume       410.92349
_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
  K1 K 0.64407 0.35593 0.96771 1.00000
  K2 K 0.35593 0.64407 0.46771 1.00000
  Pb1 Pb 0.16670 0.83330 0.50837 1.00000
  Pb2 Pb 0.83330 0.16670 0.00837 1.00000
  Br1 Br 0.59404 0.40596 0.36677 1.00000
  Br2 Br 0.40596 0.59404 0.86677 1.00000
  Br3 Br 0.04726 0.95274 0.79858 1.00000
  Br4 Br 0.95274 0.04726 0.29858 1.00000
  Br5 Br 0.75345 0.24655 0.64760 1.00000
  Br6 Br 0.24655 0.75345 0.14760 1.00000
  O1 O 0.87303 0.12697 0.27417 1.00000
  O2 O 0.12697 0.87303 0.77417 1.00000
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