KAs3PbSe6
Alexandria ALEXAlex-ID: agm021804644 · Space group: Fdd2 (#43)
Basic Information
Formula
KAs3PbSe6
Alex-ID
agm021804644
Elements
4
Sites
44
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
1,297.48
ų
Cell a
8.7386
Å
Cell b
8.7386
Å
Cell c
25.2523
Å
α angle
87.41
°
β angle
92.59
°
γ angle
42.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KAs3PbSe6
K
4.00 · 9.1%
As
12.00 · 27.3%
Pb
4.00 · 9.1%
Se
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0070
eV/atom
Formation energy
-0.3837
eV/atom
Corrected total energy
-175.6915
eV
Raw total energy
-175.6915
eV
Electronic Structure
Indirect band gap
1.2124
eV
Direct band gap
1.2176
eV
DOS at Fermi level
-0.0217
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_42_spg43
Decomposition
K3As7Se12 As2Se3 PbSe
Computed at
2024-12-08 16:22:28
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: agm021804644).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021804644
data_agm021804644
_cell_length_a 8.73862
_cell_length_b 8.73862
_cell_length_c 25.25225
_cell_angle_alpha 87.41089
_cell_angle_beta 92.58911
_cell_angle_gamma 42.69444
_cell_volume 1297.48364
_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 0.54941 0.10389 0.56154 1.00000
K2 K 0.08493 0.76264 0.43802 1.00000
K3 K 0.23736 0.91507 0.93802 1.00000
K4 K 0.89611 0.45059 0.06154 1.00000
As1 As 0.57448 0.15024 0.93087 1.00000
As2 As 0.01431 0.61743 0.66772 1.00000
As3 As 0.47554 0.97537 0.34272 1.00000
As4 As 0.89406 0.33215 0.56947 1.00000
As5 As 0.59669 0.53419 0.83256 1.00000
As6 As 0.84976 0.42552 0.43087 1.00000
As7 As 0.43176 0.61812 0.65757 1.00000
As8 As 0.46581 0.40331 0.33256 1.00000
As9 As 0.66785 0.10594 0.06947 1.00000
As10 As 0.02463 0.52446 0.84272 1.00000
As11 As 0.38257 0.98569 0.16772 1.00000
As12 As 0.38188 0.56824 0.15757 1.00000
Pb1 Pb 0.08271 0.11170 0.74535 1.00000
Pb2 Pb 0.88830 0.91729 0.24535 1.00000
Pb3 Pb 0.58722 0.10717 0.75435 1.00000
Pb4 Pb 0.89283 0.41278 0.25435 1.00000
Se1 Se 0.48765 0.18196 0.40486 1.00000
Se2 Se 0.23894 0.22449 0.66362 1.00000
Se3 Se 0.33945 0.11975 0.83966 1.00000
Se4 Se 0.33130 0.83715 0.09543 1.00000
Se5 Se 0.77551 0.76106 0.16362 1.00000
Se6 Se 0.75897 0.27294 0.49086 1.00000
Se7 Se 0.16285 0.66870 0.59543 1.00000
Se8 Se 0.86260 0.17472 0.33612 1.00000
Se9 Se 0.54572 0.71321 0.58507 1.00000
Se10 Se 0.39770 0.79690 0.24588 1.00000
Se11 Se 0.45332 0.78938 0.41542 1.00000
Se12 Se 0.20310 0.60230 0.74588 1.00000
Se13 Se 0.21062 0.54668 0.91542 1.00000
Se14 Se 0.51663 0.01362 0.00934 1.00000
Se15 Se 0.28679 0.45428 0.08507 1.00000
Se16 Se 0.70716 0.59798 0.75447 1.00000
Se17 Se 0.98638 0.48337 0.50934 1.00000
Se18 Se 0.81804 0.51235 0.90486 1.00000
Se19 Se 0.40202 0.29284 0.25447 1.00000
Se20 Se 0.88025 0.66055 0.33966 1.00000
Se21 Se 0.72706 0.24103 0.99086 1.00000
Se22 Se 0.82528 0.13740 0.83612 1.00000
Se23 Se 0.78931 0.25054 0.15981 1.00000
Se24 Se 0.74946 0.21069 0.65981 1.00000
