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HfSb3Pb4O13

Alexandria ALEX

Alex-ID: agm020693371 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
HfSb3Pb4O13
Alex-ID
agm020693371
Elements
4
Sites
21
Space group
R3m (#160)
Crystal system
trigonal
Volume
313.50
ų
Cell a
7.6284
Å
Cell b
7.6284
Å
Cell c
7.6284
Å
α angle
59.94
°
β angle
59.94
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSb3Pb4O13
Hf
1.00 · 4.8%
Sb
3.00 · 14.3%
Pb
4.00 · 19.0%
O
13.00 · 61.9%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.0921
eV/atom
Corrected total energy
-145.5457
eV
Raw total energy
-136.4160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D13_1_spg160

Decomposition

Sb2O3 Sb2PbO6 Hf2Sb2Pb4O13 PbO

Computed at

2024-12-19 14:21:25

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: agm020693371).

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 agm020693371
data_agm020693371
_cell_length_a     7.62840
_cell_length_b     7.62840
_cell_length_c     7.62840
_cell_angle_alpha  59.94483
_cell_angle_beta   59.94483
_cell_angle_gamma  59.94483
_cell_volume       313.50264
_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
  Hf1 Hf 0.50003 0.50003 0.50003 1.00000
  Sb1 Sb 0.49992 0.00072 0.49992 1.00000
  Sb2 Sb 0.49992 0.49992 0.00072 1.00000
  Sb3 Sb 0.00072 0.49992 0.49992 1.00000
  Pb1 Pb 0.99829 0.99829 0.99829 1.00000
  Pb2 Pb 0.99927 0.50129 0.99927 1.00000
  Pb3 Pb 0.99927 0.99927 0.50129 1.00000
  Pb4 Pb 0.50129 0.99927 0.99927 1.00000
  O1 O 0.42851 0.82741 0.42851 1.00000
  O2 O 0.82026 0.42685 0.82026 1.00000
  O3 O 0.42851 0.42851 0.82741 1.00000
  O4 O 0.82026 0.82026 0.42685 1.00000
  O5 O 0.42685 0.82026 0.82026 1.00000
  O6 O 0.82741 0.42851 0.42851 1.00000
  O7 O 0.57040 0.17480 0.57040 1.00000
  O8 O 0.18166 0.57235 0.18166 1.00000
  O9 O 0.57040 0.57040 0.17480 1.00000
  O10 O 0.18166 0.18166 0.57235 1.00000
  O11 O 0.57235 0.18166 0.18166 1.00000
  O12 O 0.17480 0.57040 0.57040 1.00000
  O13 O 0.12387 0.12387 0.12387 1.00000
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