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SbPPbO5

Alexandria ALEX

Alex-ID: agm019149477 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SbPPbO5
Alex-ID
agm019149477
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.52
ų
Cell a
6.0811
Å
Cell b
6.9414
Å
Cell c
7.0027
Å
α angle
105.42
°
β angle
103.85
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbPPbO5
Sb
2.00 · 12.5%
P
2.00 · 12.5%
Pb
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2296
eV/atom
Corrected total energy
-111.7370
eV
Raw total energy
-104.7141
eV

Electronic Structure

Indirect band gap
2.9068
eV
Direct band gap
3.3590
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_56_spg1

Decomposition

SbPPbO5

Computed at

2025-02-06 05:48:59

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: agm019149477).

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 agm019149477
data_agm019149477
_cell_length_a     6.08114
_cell_length_b     6.94139
_cell_length_c     7.00266
_cell_angle_alpha  105.42324
_cell_angle_beta   103.84988
_cell_angle_gamma  109.48321
_cell_volume       250.51624
_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
  Sb1 Sb 0.38202 0.44414 0.73838 1.00000
  Sb2 Sb 0.61798 0.55586 0.26162 1.00000
  P1 P 0.81623 0.13011 0.33503 1.00000
  P2 P 0.18377 0.86989 0.66497 1.00000
  Pb1 Pb 0.83508 0.16783 0.87623 1.00000
  Pb2 Pb 0.16492 0.83217 0.12377 1.00000
  O1 O 0.73036 0.54548 0.01233 1.00000
  O2 O 0.04039 0.71463 0.42520 1.00000
  O3 O 0.34801 0.10262 0.67442 1.00000
  O4 O 0.63520 0.21186 0.21991 1.00000
  O5 O 0.65199 0.89738 0.32558 1.00000
  O6 O 0.26964 0.45452 0.98767 1.00000
  O7 O 0.00514 0.12076 0.22196 1.00000
  O8 O 0.95961 0.28537 0.57480 1.00000
  O9 O 0.99486 0.87924 0.77804 1.00000
  O10 O 0.36480 0.78814 0.78009 1.00000
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