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AcB2PbO6

Alexandria ALEX

Alex-ID: agm004944667 · Space group: C2/c (#15)

Basic Information

Formula
AcB2PbO6
Alex-ID
agm004944667
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.48
ų
Cell a
6.7441
Å
Cell b
6.7441
Å
Cell c
6.7032
Å
α angle
102.27
°
β angle
102.27
°
γ angle
96.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcB2PbO6
Ac
2.00 · 10.0%
B
4.00 · 20.0%
Pb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-2.7836
eV/atom
Corrected total energy
-157.5133
eV
Raw total energy
-149.0858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_490_spg15

Decomposition

B4PbO7 B10(Pb2O7)3 PbO2 AcBO3

Computed at

2022-07-17 21:38:24.418351

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: agm004944667).

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 agm004944667
data_agm004944667
_cell_length_a     6.74414
_cell_length_b     6.74414
_cell_length_c     6.70318
_cell_angle_alpha  102.26885
_cell_angle_beta   102.26885
_cell_angle_gamma  96.04582
_cell_volume       287.47884
_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
  Ac1 Ac 0.62727 0.37273 0.25000 1.00000
  Ac2 Ac 0.37273 0.62727 0.75000 1.00000
  B1 B 0.41087 0.10621 0.74994 1.00000
  B2 B 0.89379 0.58913 0.75006 1.00000
  B3 B 0.58913 0.89379 0.25006 1.00000
  B4 B 0.10621 0.41087 0.24994 1.00000
  Pb1 Pb 0.08948 0.91052 0.25000 1.00000
  Pb2 Pb 0.91052 0.08948 0.75000 1.00000
  O1 O 0.98312 0.56317 0.25825 1.00000
  O2 O 0.43683 0.01688 0.24175 1.00000
  O3 O 0.01688 0.43683 0.74175 1.00000
  O4 O 0.56317 0.98312 0.75825 1.00000
  O5 O 0.00370 0.21345 0.13115 1.00000
  O6 O 0.78655 0.99630 0.36885 1.00000
  O7 O 0.99630 0.78655 0.86885 1.00000
  O8 O 0.21345 0.00370 0.63115 1.00000
  O9 O 0.30422 0.44321 0.36430 1.00000
  O10 O 0.55679 0.69578 0.13570 1.00000
  O11 O 0.69578 0.55679 0.63570 1.00000
  O12 O 0.44321 0.30422 0.86430 1.00000
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