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Fe3SbP2Pb3O14

Alexandria ALEX

Alex-ID: agm010831362 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Fe3SbP2Pb3O14
Alex-ID
agm010831362
Elements
5
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
336.19
ų
Cell a
8.4978
Å
Cell b
8.4978
Å
Cell c
5.3758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3SbP2Pb3O14
Fe
3.00 · 13.0%
Sb
1.00 · 4.3%
P
2.00 · 8.7%
Pb
3.00 · 13.0%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-2.1093
eV/atom
Corrected total energy
-169.3834
eV
Raw total energy
-151.3524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2996
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB2C3D3E14_0_spg150

Decomposition

Fe7SbPO12 FeSb3Pb4O13 Fe2O3 P2Pb3O8 Sb2PbO6

Computed at

2024-04-08 18:21:01

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: agm010831362).

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 agm010831362
data_agm010831362
_cell_length_a     8.49778
_cell_length_b     8.49778
_cell_length_c     5.37585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       336.19260
_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
  Fe1 Fe 0.24093 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.24093 0.50000 1.00000
  Fe3 Fe 0.75907 0.75907 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33333 0.66667 0.54834 1.00000
  P2 P 0.66667 0.33333 0.45166 1.00000
  Pb1 Pb 0.59491 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.59491 0.00000 1.00000
  Pb3 Pb 0.40509 0.40509 0.00000 1.00000
  O1 O 0.13271 0.21995 0.21799 1.00000
  O2 O 0.78005 0.91277 0.21799 1.00000
  O3 O 0.21995 0.13271 0.78201 1.00000
  O4 O 0.08723 0.86729 0.21799 1.00000
  O5 O 0.91277 0.78005 0.78201 1.00000
  O6 O 0.86729 0.08723 0.78201 1.00000
  O7 O 0.47680 0.19332 0.33937 1.00000
  O8 O 0.80668 0.28348 0.33937 1.00000
  O9 O 0.19332 0.47680 0.66063 1.00000
  O10 O 0.71652 0.52320 0.33937 1.00000
  O11 O 0.28348 0.80668 0.66063 1.00000
  O12 O 0.52320 0.71652 0.66063 1.00000
  O13 O 0.33333 0.66667 0.26297 1.00000
  O14 O 0.66667 0.33333 0.73703 1.00000
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