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ReB2PbO8

Alexandria ALEX

Alex-ID: agm004884577 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ReB2PbO8
Alex-ID
agm004884577
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.99
ų
Cell a
4.7266
Å
Cell b
4.7266
Å
Cell c
7.1918
Å
α angle
89.45
°
β angle
89.45
°
γ angle
64.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReB2PbO8
Re
1.00 · 8.3%
B
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2084
eV/atom
Formation energy
-2.0903
eV/atom
Corrected total energy
-94.2610
eV
Raw total energy
-88.6427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
2.9516
Total magnetisation
1.0216
μB

Additional Information

Prototype ID

ABC2D8_34_spg12

Decomposition

Re2PbO8 PbO2 B2O3

Computed at

2022-08-10 07:20:02.361925

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: agm004884577).

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 agm004884577
data_agm004884577
_cell_length_a     4.72664
_cell_length_b     4.72664
_cell_length_c     7.19185
_cell_angle_alpha  89.45272
_cell_angle_beta   89.45272
_cell_angle_gamma  64.47714
_cell_volume       144.98512
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  B1 B 0.64628 0.64628 0.21993 1.00000
  B2 B 0.35372 0.35372 0.78007 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69850 0.22180 0.81308 1.00000
  O2 O 0.77997 0.77997 0.07607 1.00000
  O3 O 0.70640 0.70640 0.40513 1.00000
  O4 O 0.29360 0.29360 0.59487 1.00000
  O5 O 0.22003 0.22003 0.92393 1.00000
  O6 O 0.22180 0.69850 0.81308 1.00000
  O7 O 0.77820 0.30150 0.18692 1.00000
  O8 O 0.30150 0.77820 0.18692 1.00000
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