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HEAS Data Platform · Materials Science Database

FeBiPPbO7

Alexandria ALEX

Alex-ID: agm005508560 · Space group: Cm (#8)

Basic Information

Formula
FeBiPPbO7
Alex-ID
agm005508560
Elements
5
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
186.46
ų
Cell a
6.3330
Å
Cell b
6.3330
Å
Cell c
8.7906
Å
α angle
61.82
°
β angle
61.82
°
γ angle
37.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBiPPbO7
Fe
1.00 · 9.1%
Bi
1.00 · 9.1%
P
1.00 · 9.1%
Pb
1.00 · 9.1%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
-1.8483
eV/atom
Corrected total energy
-76.5003
eV
Raw total energy
-68.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.2386
Total magnetisation
4.9783
μB

Additional Information

Prototype ID

ABCDE7_45_spg8

Decomposition

Fe2P4Pb3O16 BiP3(PbO4)3 Fe2O3 Bi6P4PbO20 PbO2

Computed at

2023-03-16 09:09:25.537800

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: agm005508560).

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 agm005508560
data_agm005508560
_cell_length_a     6.33296
_cell_length_b     6.33296
_cell_length_c     8.79063
_cell_angle_alpha  61.82377
_cell_angle_beta   61.82377
_cell_angle_gamma  37.60454
_cell_volume       186.46075
_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 0.98333 0.98333 0.97901 1.00000
  Bi1 Bi 0.22554 0.22554 0.17070 1.00000
  P1 P 0.55441 0.55441 0.60354 1.00000
  Pb1 Pb 0.75809 0.75809 0.79032 1.00000
  O1 O 0.14333 0.14333 0.97846 1.00000
  O2 O 0.80212 0.80212 0.02912 1.00000
  O3 O 0.41866 0.41866 0.63209 1.00000
  O4 O 0.66127 0.66127 0.41343 1.00000
  O5 O 0.43174 0.43174 0.06914 1.00000
  O6 O 0.31518 0.83693 0.72019 1.00000
  O7 O 0.83693 0.31518 0.72019 1.00000
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