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KSr3P3Pb

Alexandria ALEX

Alex-ID: agm070934355 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
KSr3P3Pb
Alex-ID
agm070934355
Elements
4
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
909.20
ų
Cell a
9.6877
Å
Cell b
9.6877
Å
Cell c
9.6877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr3P3Pb
K
4.00 · 12.5%
Sr
12.00 · 37.5%
P
12.00 · 37.5%
Pb
4.00 · 12.5%

Energy & Stability

Energy above hull
1.0037
eV/atom
Formation energy
0.1582
eV/atom
Corrected total energy
-99.3733
eV
Raw total energy
-99.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_109_spg212

Decomposition

KPb SrP

Computed at

2024-08-18 21:29:29.447056

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: agm070934355).

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 agm070934355
data_agm070934355
_cell_length_a     9.68768
_cell_length_b     9.68768
_cell_length_c     9.68768
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       909.20063
_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 0.62500 0.62500 0.62500 1.00000
  K2 K 0.87500 0.37500 0.12500 1.00000
  K3 K 0.37500 0.12500 0.87500 1.00000
  K4 K 0.12500 0.87500 0.37500 1.00000
  Sr1 Sr 0.62500 0.11086 0.13914 1.00000
  Sr2 Sr 0.87500 0.88914 0.63914 1.00000
  Sr3 Sr 0.37500 0.61086 0.36086 1.00000
  Sr4 Sr 0.12500 0.38914 0.86086 1.00000
  Sr5 Sr 0.13914 0.62500 0.11086 1.00000
  Sr6 Sr 0.63914 0.87500 0.88914 1.00000
  Sr7 Sr 0.36086 0.37500 0.61086 1.00000
  Sr8 Sr 0.86086 0.12500 0.38914 1.00000
  Sr9 Sr 0.11086 0.13914 0.62500 1.00000
  Sr10 Sr 0.88914 0.63914 0.87500 1.00000
  Sr11 Sr 0.61086 0.36086 0.37500 1.00000
  Sr12 Sr 0.38914 0.86086 0.12500 1.00000
  P1 P 0.62500 0.87717 0.37283 1.00000
  P2 P 0.87500 0.12283 0.87283 1.00000
  P3 P 0.37500 0.37717 0.12717 1.00000
  P4 P 0.12500 0.62283 0.62717 1.00000
  P5 P 0.37283 0.62500 0.87717 1.00000
  P6 P 0.87283 0.87500 0.12283 1.00000
  P7 P 0.12717 0.37500 0.37717 1.00000
  P8 P 0.62717 0.12500 0.62283 1.00000
  P9 P 0.87717 0.37283 0.62500 1.00000
  P10 P 0.12283 0.87283 0.87500 1.00000
  P11 P 0.37717 0.12717 0.37500 1.00000
  P12 P 0.62283 0.62717 0.12500 1.00000
  Pb1 Pb 0.12500 0.12500 0.12500 1.00000
  Pb2 Pb 0.37500 0.87500 0.62500 1.00000
  Pb3 Pb 0.87500 0.62500 0.37500 1.00000
  Pb4 Pb 0.62500 0.37500 0.87500 1.00000
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