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K3(AsPb)2

Alexandria ALEX

Alex-ID: agm005560733 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
K3(AsPb)2
Alex-ID
agm005560733
Elements
3
Sites
28
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
989.06
ų
Cell a
7.5425
Å
Cell b
8.6967
Å
Cell c
15.0782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(AsPb)2
K
12.00 · 42.9%
As
8.00 · 28.6%
Pb
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-87.5368
eV
Raw total energy
-87.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_603_spg57

Decomposition

K5(AsPb)3 KAsPb

Computed at

2023-06-07 09:53:58.575978

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: agm005560733).

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 agm005560733
data_agm005560733
_cell_length_a     7.54254
_cell_length_b     8.69669
_cell_length_c     15.07821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       989.05669
_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 0.08057 0.53690 0.12111 1.00000
  K2 K 0.91943 0.46310 0.62111 1.00000
  K3 K 0.91943 0.03690 0.37889 1.00000
  K4 K 0.08057 0.96310 0.87889 1.00000
  K5 K 0.91943 0.46310 0.87889 1.00000
  K6 K 0.08057 0.53690 0.37889 1.00000
  K7 K 0.08057 0.96310 0.62111 1.00000
  K8 K 0.91943 0.03690 0.12111 1.00000
  K9 K 0.36909 0.19523 0.25000 1.00000
  K10 K 0.63091 0.80477 0.75000 1.00000
  K11 K 0.63091 0.69523 0.25000 1.00000
  K12 K 0.36909 0.30477 0.75000 1.00000
  As1 As 0.32163 0.25000 0.00000 1.00000
  As2 As 0.67837 0.75000 0.50000 1.00000
  As3 As 0.67837 0.75000 0.00000 1.00000
  As4 As 0.32163 0.25000 0.50000 1.00000
  As5 As 0.77967 0.32925 0.25000 1.00000
  As6 As 0.22033 0.67075 0.75000 1.00000
  As7 As 0.22033 0.82925 0.25000 1.00000
  As8 As 0.77967 0.17075 0.75000 1.00000
  Pb1 Pb 0.64216 0.39503 0.07081 1.00000
  Pb2 Pb 0.35783 0.60497 0.57081 1.00000
  Pb3 Pb 0.35783 0.89503 0.42919 1.00000
  Pb4 Pb 0.64216 0.10497 0.92919 1.00000
  Pb5 Pb 0.35783 0.60497 0.92919 1.00000
  Pb6 Pb 0.64216 0.39503 0.42919 1.00000
  Pb7 Pb 0.64216 0.10497 0.57081 1.00000
  Pb8 Pb 0.35783 0.89503 0.07081 1.00000
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