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K2P3Pb2

Alexandria ALEX

Alex-ID: agm005517596 · Space group: I2_13 (#199)

Basic Information

Formula
K2P3Pb2
Alex-ID
agm005517596
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
602.83
ų
Cell a
9.2173
Å
Cell b
9.2173
Å
Cell c
9.2173
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2P3Pb2
Pb
4.00 · 28.6%
P
6.00 · 42.9%
K
4.00 · 28.6%

Energy & Stability

Energy above hull
0.4126
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-50.3289
eV
Raw total energy
-50.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_894_spg199

Decomposition

K2P3 Pb

Computed at

2023-06-18 21:20:03

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: agm005517596).

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 agm005517596
data_agm005517596
_cell_length_a     9.21734
_cell_length_b     9.21734
_cell_length_c     9.21734
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       602.83006
_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
  Pb1 Pb 0.59090 0.59090 0.59090 1.00000
  Pb2 Pb 0.00000 0.50000 0.90910 1.00000
  Pb3 Pb 0.90910 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.90910 0.00000 1.00000
  P1 P 0.42238 0.75000 0.67238 1.00000
  P2 P 0.07762 0.25000 0.82762 1.00000
  P3 P 0.75000 0.67238 0.42238 1.00000
  P4 P 0.25000 0.82762 0.07762 1.00000
  P5 P 0.67238 0.42238 0.75000 1.00000
  P6 P 0.82762 0.07762 0.25000 1.00000
  K1 K 0.99571 0.99571 0.99571 1.00000
  K2 K 1.00000 0.50000 0.50429 1.00000
  K3 K 0.50429 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50429 1.00000 1.00000
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