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ScNb2(PbO3)3

Alexandria ALEX

Alex-ID: agm044610491 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ScNb2(PbO3)3
Alex-ID
agm044610491
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
216.40
ų
Cell a
9.1725
Å
Cell b
9.1725
Å
Cell c
4.2886
Å
α angle
89.88
°
β angle
89.88
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNb2(PbO3)3
Sc
1.00 · 6.7%
Nb
2.00 · 13.3%
Pb
3.00 · 20.0%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-2.5615
eV/atom
Corrected total energy
-120.6421
eV
Raw total energy
-114.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4283
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C3D9_17_spg1

Decomposition

Nb10Pb14O39 Nb4Pb3O13 Sc2O3 Pb

Computed at

2024-08-24 23:48:36.583994

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: agm044610491).

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 agm044610491
data_agm044610491
_cell_length_a     9.17254
_cell_length_b     9.17254
_cell_length_c     4.28864
_cell_angle_alpha  89.88124
_cell_angle_beta   89.88124
_cell_angle_gamma  143.14880
_cell_volume       216.39715
_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 0.02039 0.02039 0.03480 1.00000
  Nb1 Nb 0.34130 0.68334 0.05041 1.00000
  Nb2 Nb 0.68334 0.34130 0.05041 1.00000
  Pb1 Pb 0.16920 0.86511 0.59970 1.00000
  Pb2 Pb 0.54355 0.54355 0.61261 1.00000
  Pb3 Pb 0.86511 0.16920 0.59970 1.00000
  O1 O 0.35476 0.17862 0.96688 1.00000
  O2 O 0.66671 0.83963 0.96227 1.00000
  O3 O 0.01452 0.51647 0.96618 1.00000
  O4 O 0.51647 0.01452 0.96618 1.00000
  O5 O 0.83963 0.66671 0.96227 1.00000
  O6 O 0.17862 0.35476 0.96688 1.00000
  O7 O 0.68187 0.34296 0.48332 1.00000
  O8 O 0.99241 0.99241 0.50522 1.00000
  O9 O 0.34296 0.68187 0.48332 1.00000
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