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InSbPbO6

Alexandria ALEX

Alex-ID: agm067052547 · Space group: P4_2nm (#102)

Basic Information

Formula
InSbPbO6
Alex-ID
agm067052547
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
241.05
ų
Cell a
4.9278
Å
Cell b
4.9278
Å
Cell c
9.9267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSbPbO6
In
2.00 · 11.1%
Sb
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.7408
eV/atom
Corrected total energy
-112.0338
eV
Raw total energy
-103.6063
eV

Electronic Structure

Indirect band gap
0.1551
eV
Direct band gap
0.3827
eV
DOS at Fermi level
2.2496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

PbO2 InSbO4

Computed at

2025-01-01 00:28:23

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: agm067052547).

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 agm067052547
data_agm067052547
_cell_length_a     4.92779
_cell_length_b     4.92779
_cell_length_c     9.92669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.05061
_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
  In1 In 0.50000 0.50000 0.50078 1.00000
  In2 In 0.00000 0.00000 0.00078 1.00000
  Sb1 Sb 0.50000 0.50000 0.16661 1.00000
  Sb2 Sb 0.00000 0.00000 0.66661 1.00000
  Pb1 Pb 0.50000 0.50000 0.83237 1.00000
  Pb2 Pb 0.00000 0.00000 0.33237 1.00000
  O1 O 0.18823 0.81177 0.51167 1.00000
  O2 O 0.81177 0.18823 0.51167 1.00000
  O3 O 0.31177 0.31177 0.01167 1.00000
  O4 O 0.68823 0.68823 0.01167 1.00000
  O5 O 0.20829 0.79171 0.16542 1.00000
  O6 O 0.79171 0.20829 0.16542 1.00000
  O7 O 0.29171 0.29171 0.66542 1.00000
  O8 O 0.70829 0.70829 0.66542 1.00000
  O9 O 0.81465 0.18535 0.82297 1.00000
  O10 O 0.18535 0.81465 0.82297 1.00000
  O11 O 0.68535 0.68535 0.32297 1.00000
  O12 O 0.31465 0.31465 0.32297 1.00000
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