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PaP2PbO8

Alexandria ALEX

Alex-ID: agm004875314 · Space group: P-3m1 (#164)

Basic Information

Formula
PaP2PbO8
Alex-ID
agm004875314
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
192.83
ų
Cell a
5.4631
Å
Cell b
5.4631
Å
Cell c
7.4603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaP2PbO8
Pa
1.00 · 8.3%
P
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-2.8808
eV/atom
Corrected total energy
-98.2617
eV
Raw total energy
-92.6434
eV

Electronic Structure

Indirect band gap
0.5619
eV
Direct band gap
0.6063
eV
DOS at Fermi level
-0.1396
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

P7Pb PaPO5 P2Pb2O7 Pb

Computed at

2023-01-05 06:39:56.330354

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: agm004875314).

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 agm004875314
data_agm004875314
_cell_length_a     5.46312
_cell_length_b     5.46312
_cell_length_c     7.46026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.82649
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33333 0.66667 0.72204 1.00000
  P2 P 0.66667 0.33333 0.27796 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.17980 0.35960 0.80110 1.00000
  O2 O 0.17980 0.82020 0.80110 1.00000
  O3 O 0.64040 0.82020 0.80110 1.00000
  O4 O 0.35960 0.17980 0.19890 1.00000
  O5 O 0.66667 0.33333 0.48052 1.00000
  O6 O 0.33333 0.66667 0.51948 1.00000
  O7 O 0.82020 0.64040 0.19890 1.00000
  O8 O 0.82020 0.17980 0.19890 1.00000
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