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Cd3P3Pb3O14

Alexandria ALEX

Alex-ID: agm010814730 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Cd3P3Pb3O14
Alex-ID
agm010814730
Elements
4
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
358.74
ų
Cell a
8.6532
Å
Cell b
8.6532
Å
Cell c
5.5321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3P3Pb3O14
Cd
3.00 · 13.0%
P
3.00 · 13.0%
Pb
3.00 · 13.0%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-2.0362
eV/atom
Corrected total energy
-146.3731
eV
Raw total energy
-136.5410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4973
Total magnetisation
1.1183
μB

Additional Information

Prototype ID

A3B3C3D14_0_spg150

Decomposition

P2Pb3O8 Cd3(PO4)2 Cd2PbO4

Computed at

2024-06-24 11:33:44.803792

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: agm010814730).

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 agm010814730
data_agm010814730
_cell_length_a     8.65322
_cell_length_b     8.65322
_cell_length_c     5.53209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.73608
_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
  Cd1 Cd 0.23965 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.23965 0.50000 1.00000
  Cd3 Cd 0.76035 0.76035 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.33333 0.66667 0.55061 1.00000
  P3 P 0.66667 0.33333 0.44939 1.00000
  Pb1 Pb 0.61758 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.61758 0.00000 1.00000
  Pb3 Pb 0.38242 0.38242 0.00000 1.00000
  O1 O 0.10555 0.18916 0.17644 1.00000
  O2 O 0.81084 0.91639 0.17644 1.00000
  O3 O 0.18916 0.10555 0.82356 1.00000
  O4 O 0.08361 0.89445 0.17644 1.00000
  O5 O 0.91639 0.81084 0.82356 1.00000
  O6 O 0.89445 0.08361 0.82356 1.00000
  O7 O 0.47277 0.23671 0.34219 1.00000
  O8 O 0.76329 0.23606 0.34219 1.00000
  O9 O 0.23671 0.47277 0.65781 1.00000
  O10 O 0.76394 0.52723 0.34219 1.00000
  O11 O 0.23606 0.76329 0.65781 1.00000
  O12 O 0.52723 0.76394 0.65781 1.00000
  O13 O 0.33333 0.66667 0.27271 1.00000
  O14 O 0.66667 0.33333 0.72729 1.00000
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