Navigation

HEAS Data Platform · Materials Science Database

Sc2Nb3(PbO3)5

Alexandria ALEX

Alex-ID: agm009476677 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Sc2Nb3(PbO3)5
Alex-ID
agm009476677
Elements
4
Sites
25
Space group
R3m (#160)
Crystal system
trigonal
Volume
352.55
ų
Cell a
12.4723
Å
Cell b
12.4723
Å
Cell c
12.4723
Å
α angle
26.99
°
β angle
26.99
°
γ angle
26.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Nb3(PbO3)5
Sc
2.00 · 8.0%
Nb
3.00 · 12.0%
Pb
5.00 · 20.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-2.5990
eV/atom
Corrected total energy
-200.7631
eV
Raw total energy
-190.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1979
Total magnetisation
0.8158
μB

Additional Information

Prototype ID

A2B3C5D15_2_spg160

Decomposition

Nb10Pb14O39 Sc2O3 Pb PbO

Computed at

2024-12-08 07:24:24.725758

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: agm009476677).

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 agm009476677
data_agm009476677
_cell_length_a     12.47231
_cell_length_b     12.47231
_cell_length_c     12.47231
_cell_angle_alpha  26.99330
_cell_angle_beta   26.99330
_cell_angle_gamma  26.99330
_cell_volume       352.54787
_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 0.80302 0.80302 0.80302 1.00000
  Sc2 Sc 0.20538 0.20538 0.20538 1.00000
  Nb1 Nb 0.60441 0.60441 0.60441 1.00000
  Nb2 Nb 0.00116 0.00116 0.00116 1.00000
  Nb3 Nb 0.40268 0.40268 0.40268 1.00000
  Pb1 Pb 0.71091 0.71091 0.71091 1.00000
  Pb2 Pb 0.11790 0.11790 0.11790 1.00000
  Pb3 Pb 0.51257 0.51257 0.51257 1.00000
  Pb4 Pb 0.89543 0.89543 0.89543 1.00000
  Pb5 Pb 0.30921 0.30921 0.30921 1.00000
  O1 O 0.59731 0.59731 0.09607 1.00000
  O2 O 0.00312 0.00312 0.49852 1.00000
  O3 O 0.41094 0.41094 0.88548 1.00000
  O4 O 0.80263 0.80263 0.30024 1.00000
  O5 O 0.20263 0.20263 0.68972 1.00000
  O6 O 0.59731 0.09607 0.59731 1.00000
  O7 O 0.00312 0.49852 0.00312 1.00000
  O8 O 0.41094 0.88548 0.41094 1.00000
  O9 O 0.80263 0.30024 0.80263 1.00000
  O10 O 0.20263 0.68972 0.20263 1.00000
  O11 O 0.09607 0.59731 0.59731 1.00000
  O12 O 0.49852 0.00312 0.00312 1.00000
  O13 O 0.88548 0.41094 0.41094 1.00000
  O14 O 0.30024 0.80263 0.80263 1.00000
  O15 O 0.68972 0.20263 0.20263 1.00000
Get direct link