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K3PPbCO7

Alexandria ALEX

Alex-ID: agm010965463 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K3PPbCO7
Alex-ID
agm010965463
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
441.70
ų
Cell a
5.9173
Å
Cell b
7.5077
Å
Cell c
9.9735
Å
α angle
90.00
°
β angle
94.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PPbCO7
K
6.00 · 23.1%
P
2.00 · 7.7%
Pb
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.2989
eV/atom
Corrected total energy
-172.4835
eV
Raw total energy
-162.6515
eV

Electronic Structure

Indirect band gap
4.2246
eV
Direct band gap
4.3053
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD3E7_26_spg4

Decomposition

K3PPbCO7

Computed at

2024-12-20 23:39:08

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: agm010965463).

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 agm010965463
data_agm010965463
_cell_length_a     5.91734
_cell_length_b     7.50771
_cell_length_c     9.97353
_cell_angle_alpha  90.00000
_cell_angle_beta   94.52233
_cell_angle_gamma  90.00000
_cell_volume       441.70096
_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 0.48913 0.95196 0.97469 1.00000
  K2 K 0.01402 0.63969 0.83031 1.00000
  K3 K 0.02893 0.98925 0.52936 1.00000
  K4 K 0.97107 0.48925 0.47064 1.00000
  K5 K 0.98598 0.13969 0.16969 1.00000
  K6 K 0.51087 0.45196 0.02531 1.00000
  P1 P 0.50996 0.75620 0.66228 1.00000
  P2 P 0.49004 0.25620 0.33772 1.00000
  Pb1 Pb 0.52921 0.25359 0.66888 1.00000
  Pb2 Pb 0.47079 0.75359 0.33112 1.00000
  C1 C 0.96544 0.23636 0.84726 1.00000
  C2 C 0.03456 0.73636 0.15274 1.00000
  O1 O 0.16108 0.23696 0.91265 1.00000
  O2 O 0.77998 0.21130 0.90787 1.00000
  O3 O 0.48934 0.64005 0.78906 1.00000
  O4 O 0.44985 0.95426 0.70012 1.00000
  O5 O 0.94396 0.26671 0.71622 1.00000
  O6 O 0.74848 0.74350 0.60977 1.00000
  O7 O 0.32856 0.69712 0.54655 1.00000
  O8 O 0.67144 0.19712 0.45345 1.00000
  O9 O 0.25152 0.24350 0.39023 1.00000
  O10 O 0.05604 0.76671 0.28378 1.00000
  O11 O 0.55015 0.45426 0.29988 1.00000
  O12 O 0.51066 0.14005 0.21094 1.00000
  O13 O 0.22002 0.71130 0.09213 1.00000
  O14 O 0.83892 0.73696 0.08735 1.00000
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