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SrB4(PbO4)3

Alexandria ALEX

Alex-ID: agm004707196 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
SrB4(PbO4)3
Alex-ID
agm004707196
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
270.92
ų
Cell a
6.6561
Å
Cell b
6.6561
Å
Cell c
6.6561
Å
α angle
102.32
°
β angle
102.32
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrB4(PbO4)3
Sr
1.00 · 5.0%
B
4.00 · 20.0%
Pb
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-2.3174
eV/atom
Corrected total energy
-145.3706
eV
Raw total energy
-136.9431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_100_spg155

Decomposition

SrB2PbO6 B10(Pb2O7)3 Sr4B14O25 PbO2

Computed at

2022-07-03 10:57:23.321667

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: agm004707196).

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 agm004707196
data_agm004707196
_cell_length_a     6.65610
_cell_length_b     6.65610
_cell_length_c     6.65610
_cell_angle_alpha  102.31907
_cell_angle_beta   102.31907
_cell_angle_gamma  102.31907
_cell_volume       270.91615
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  B1 B 0.96606 0.03394 0.50000 1.00000
  B2 B 0.03394 0.50000 0.96606 1.00000
  B3 B 0.50000 0.96606 0.03394 1.00000
  B4 B 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.52837 0.47163 0.00000 1.00000
  Pb2 Pb 0.47163 0.00000 0.52837 1.00000
  Pb3 Pb 0.00000 0.52837 0.47163 1.00000
  O1 O 0.50000 0.36622 0.63378 1.00000
  O2 O 0.89794 0.50000 0.10206 1.00000
  O3 O 0.10206 0.89794 0.50000 1.00000
  O4 O 0.50000 0.10206 0.89794 1.00000
  O5 O 0.37731 0.98840 0.17525 1.00000
  O6 O 0.17525 0.37731 0.98840 1.00000
  O7 O 0.98840 0.17525 0.37731 1.00000
  O8 O 0.62269 0.82475 0.01160 1.00000
  O9 O 0.01160 0.62269 0.82475 1.00000
  O10 O 0.82475 0.01160 0.62269 1.00000
  O11 O 0.63378 0.50000 0.36622 1.00000
  O12 O 0.36622 0.63378 0.50000 1.00000
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