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ScNb(PbO3)2

Alexandria ALEX

Alex-ID: agm057713633 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ScNb(PbO3)2
Alex-ID
agm057713633
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.96
ų
Cell a
5.7794
Å
Cell b
5.7794
Å
Cell c
5.8412
Å
α angle
59.86
°
β angle
120.14
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNb(PbO3)2
Sc
1.00 · 10.0%
Nb
1.00 · 10.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.6734
eV/atom
Corrected total energy
-80.3009
eV
Raw total energy
-76.0872
eV

Electronic Structure

Indirect band gap
2.3188
eV
Direct band gap
2.5873
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Nb10Pb14O39 Sc2O3 PbO

Computed at

2024-10-28 14:53:01

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: agm057713633).

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 agm057713633
data_agm057713633
_cell_length_a     5.77943
_cell_length_b     5.77943
_cell_length_c     5.84120
_cell_angle_alpha  59.86144
_cell_angle_beta   120.13856
_cell_angle_gamma  119.71944
_cell_volume       137.96003
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.74919 0.25081 0.73523 1.00000
  Pb2 Pb 0.25081 0.74919 0.26477 1.00000
  O1 O 0.24291 0.75709 0.80935 1.00000
  O2 O 0.79303 0.71608 0.29551 1.00000
  O3 O 0.71608 0.79303 0.70449 1.00000
  O4 O 0.28392 0.20697 0.29551 1.00000
  O5 O 0.20697 0.28392 0.70449 1.00000
  O6 O 0.75709 0.24291 0.19065 1.00000
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