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KPr(PbBr4)2

Alexandria ALEX

Alex-ID: agm019098664 · Space group: P2/m (#10)

Basic Information

Formula
KPr(PbBr4)2
Alex-ID
agm019098664
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
496.34
ų
Cell a
7.1153
Å
Cell b
8.9987
Å
Cell c
7.7520
Å
α angle
90.00
°
β angle
90.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPr(PbBr4)2
K
1.00 · 8.3%
Pr
1.00 · 8.3%
Pb
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.3845
eV/atom
Corrected total energy
-43.3002
eV
Raw total energy
-43.3002
eV

Electronic Structure

Indirect band gap
3.3372
eV
Direct band gap
3.3571
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_163_spg2

Decomposition

KPr2Br7 K2PrBr5 PbBr2

Computed at

2025-01-21 01:05:57

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: agm019098664).

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 agm019098664
data_agm019098664
_cell_length_a     7.11528
_cell_length_b     8.99872
_cell_length_c     7.75204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.43772
_cell_angle_gamma  90.00000
_cell_volume       496.33665
_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 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.74081 0.50000 1.00000
  Pb2 Pb 0.50000 0.25919 0.50000 1.00000
  Br1 Br 0.27075 0.22941 0.83138 1.00000
  Br2 Br 0.26802 0.00000 0.31268 1.00000
  Br3 Br 0.72925 0.22941 0.16862 1.00000
  Br4 Br 0.72925 0.77059 0.16862 1.00000
  Br5 Br 0.73198 0.00000 0.68732 1.00000
  Br6 Br 0.27075 0.77059 0.83138 1.00000
  Br7 Br 0.74529 0.50000 0.63436 1.00000
  Br8 Br 0.25471 0.50000 0.36564 1.00000
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