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KDy(PbBr4)2

Alexandria ALEX

Alex-ID: agm018136372 · Space group: P2/m (#10)

Basic Information

Formula
KDy(PbBr4)2
Alex-ID
agm018136372
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
484.19
ų
Cell a
7.1458
Å
Cell b
7.6021
Å
Cell c
8.9135
Å
α angle
90.01
°
β angle
89.95
°
γ angle
90.47
°

Composition

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

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.3891
eV/atom
Corrected total energy
-43.1751
eV
Raw total energy
-43.1751
eV

Electronic Structure

Indirect band gap
3.3132
eV
Direct band gap
3.3251
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_163_spg2

Decomposition

KDyPbBr6 PbBr2

Computed at

2024-12-28 02:41:28

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: agm018136372).

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 agm018136372
data_agm018136372
_cell_length_a     7.14582
_cell_length_b     7.60214
_cell_length_c     8.91347
_cell_angle_alpha  90.00804
_cell_angle_beta   89.94614
_cell_angle_gamma  90.46587
_cell_volume       484.19493
_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 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.99952 0.50011 0.74293 1.00000
  Pb2 Pb 0.00048 0.49989 0.25707 1.00000
  Br1 Br 0.22339 0.15997 0.22244 1.00000
  Br2 Br 0.22897 0.69874 0.99952 1.00000
  Br3 Br 0.77743 0.83974 0.22304 1.00000
  Br4 Br 0.77661 0.84003 0.77756 1.00000
  Br5 Br 0.77103 0.30126 0.00048 1.00000
  Br6 Br 0.22257 0.16026 0.77696 1.00000
  Br7 Br 0.75028 0.37206 0.49991 1.00000
  Br8 Br 0.24972 0.62794 0.50009 1.00000
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