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ScNbPbO5

Alexandria ALEX

Alex-ID: agm028876552 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ScNbPbO5
Alex-ID
agm028876552
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
256.59
ų
Cell a
6.1546
Å
Cell b
6.1546
Å
Cell c
7.7882
Å
α angle
75.00
°
β angle
105.00
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNbPbO5
Sc
2.00 · 12.5%
Nb
2.00 · 12.5%
Pb
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-2.9551
eV/atom
Corrected total energy
-137.0828
eV
Raw total energy
-130.0599
eV

Electronic Structure

Indirect band gap
3.3355
eV
Direct band gap
3.4534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_185_spg15

Decomposition

Nb10Pb14O39 Nb4Pb3O13 Sc2O3

Computed at

2024-10-28 14:11:19

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: agm028876552).

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 agm028876552
data_agm028876552
_cell_length_a     6.15458
_cell_length_b     6.15458
_cell_length_c     7.78818
_cell_angle_alpha  75.00051
_cell_angle_beta   104.99949
_cell_angle_gamma  74.29667
_cell_volume       256.59240
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.68672 0.68672 0.75000 1.00000
  Nb2 Nb 0.31328 0.31328 0.25000 1.00000
  Pb1 Pb 0.29243 0.29243 0.75000 1.00000
  Pb2 Pb 0.70757 0.70757 0.25000 1.00000
  O1 O 0.06779 0.06779 0.75000 1.00000
  O2 O 0.93221 0.93221 0.25000 1.00000
  O3 O 0.69032 0.89728 0.89288 1.00000
  O4 O 0.30968 0.10272 0.10712 1.00000
  O5 O 0.89728 0.69032 0.60712 1.00000
  O6 O 0.10272 0.30968 0.39288 1.00000
  O7 O 0.37489 0.77783 0.58538 1.00000
  O8 O 0.62511 0.22217 0.41462 1.00000
  O9 O 0.77783 0.37489 0.91462 1.00000
  O10 O 0.22217 0.62511 0.08538 1.00000
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