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PaAsPbO6

Alexandria ALEX

Alex-ID: agm005069352 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PaAsPbO6
Alex-ID
agm005069352
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
252.82
ų
Cell a
7.4773
Å
Cell b
7.0607
Å
Cell c
7.0266
Å
α angle
120.16
°
β angle
122.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAsPbO6
Pa
2.00 · 11.1%
As
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-2.5678
eV/atom
Corrected total energy
-141.4318
eV
Raw total energy
-133.0043
eV

Electronic Structure

Indirect band gap
2.2701
eV
Direct band gap
2.4344
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_294_spg74

Decomposition

PaAsO5 As2Pb3O8 Pa2PbO6

Computed at

2022-08-09 06:42:02.653415

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: agm005069352).

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 agm005069352
data_agm005069352
_cell_length_a     7.47729
_cell_length_b     7.06071
_cell_length_c     7.02658
_cell_angle_alpha  120.16081
_cell_angle_beta   122.14555
_cell_angle_gamma  90.00000
_cell_volume       252.82136
_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 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.80365 0.55365 0.60730 1.00000
  Pb2 Pb 0.19635 0.44635 0.39270 1.00000
  O1 O 0.56622 0.81622 0.13244 1.00000
  O2 O 0.85709 0.10709 0.71419 1.00000
  O3 O 0.80770 0.16903 0.27203 1.00000
  O4 O 0.46433 0.60301 0.27203 1.00000
  O5 O 0.46433 0.16903 0.27203 1.00000
  O6 O 0.80770 0.60301 0.27203 1.00000
  O7 O 0.43378 0.18378 0.86756 1.00000
  O8 O 0.14291 0.89291 0.28581 1.00000
  O9 O 0.19230 0.83097 0.72797 1.00000
  O10 O 0.53567 0.39699 0.72797 1.00000
  O11 O 0.53567 0.83097 0.72797 1.00000
  O12 O 0.19230 0.39699 0.72797 1.00000
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