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Ca9Pb3O2

Alexandria ALEX

Alex-ID: agm005609592 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ca9Pb3O2
Alex-ID
agm005609592
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
363.43
ų
Cell a
6.9970
Å
Cell b
6.9970
Å
Cell c
8.5718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca9Pb3O2
Ca
9.00 · 64.3%
Pb
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.3174
eV/atom
Corrected total energy
-57.5029
eV
Raw total energy
-56.0983
eV

Electronic Structure

Indirect band gap
0.1773
eV
Direct band gap
0.1773
eV
DOS at Fermi level
1.2643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Ca3PbO Ca2Pb Ca

Computed at

2023-06-14 08:45:52.871323

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: agm005609592).

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 agm005609592
data_agm005609592
_cell_length_a     6.99701
_cell_length_b     6.99701
_cell_length_c     8.57176
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       363.43364
_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
  Ca1 Ca 0.17070 0.82930 0.67250 1.00000
  Ca2 Ca 0.17070 0.34140 0.67250 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.82930 0.65860 0.32750 1.00000
  Ca5 Ca 0.34140 0.17070 0.32750 1.00000
  Ca6 Ca 0.65860 0.82930 0.67250 1.00000
  Ca7 Ca 0.82930 0.17070 0.32750 1.00000
  Ca8 Ca 0.00000 0.50000 0.00000 1.00000
  Ca9 Ca 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.66667 0.33333 0.66690 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.33333 0.66667 0.33310 1.00000
  O1 O 0.66667 0.33333 0.16401 1.00000
  O2 O 0.33333 0.66667 0.83599 1.00000
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