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KAsPbO4

Alexandria ALEX

Alex-ID: agm018792005 · Space group: P2_1/m (#11)

Basic Information

Formula
KAsPbO4
Alex-ID
agm018792005
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
313.21
ų
Cell a
6.7720
Å
Cell b
5.9410
Å
Cell c
7.7850
Å
α angle
90.00
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsPbO4
K
2.00 · 14.3%
As
2.00 · 14.3%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.8734
eV/atom
Corrected total energy
-84.8133
eV
Raw total energy
-79.1950
eV

Electronic Structure

Indirect band gap
3.5004
eV
Direct band gap
3.5015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

K4As2O7 KAs3(PbO3)4 PbO

Computed at

2024-12-23 02:58:57

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: agm018792005).

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 agm018792005
data_agm018792005
_cell_length_a     6.77195
_cell_length_b     5.94105
_cell_length_c     7.78497
_cell_angle_alpha  90.00000
_cell_angle_beta   89.94851
_cell_angle_gamma  90.00000
_cell_volume       313.20880
_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 0.90147 0.75000 0.63589 1.00000
  K2 K 0.09853 0.25000 0.36411 1.00000
  As1 As 0.18853 0.75000 0.14254 1.00000
  As2 As 0.81147 0.25000 0.85746 1.00000
  Pb1 Pb 0.70823 0.75000 0.07466 1.00000
  Pb2 Pb 0.29177 0.25000 0.92534 1.00000
  O1 O 0.65645 0.01614 0.85178 1.00000
  O2 O 0.34355 0.51614 0.14822 1.00000
  O3 O 0.34355 0.98386 0.14822 1.00000
  O4 O 0.65645 0.48386 0.85178 1.00000
  O5 O 0.03339 0.75000 0.31675 1.00000
  O6 O 0.96661 0.25000 0.68325 1.00000
  O7 O 0.05293 0.75000 0.95514 1.00000
  O8 O 0.94707 0.25000 0.04486 1.00000
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