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FeBPbO4

Alexandria ALEX

Alex-ID: agm003237341 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
FeBPbO4
Alex-ID
agm003237341
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
369.33
ų
Cell a
6.0854
Å
Cell b
7.2945
Å
Cell c
8.3202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeBPbO4
Fe
4.00 · 14.3%
B
4.00 · 14.3%
Pb
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1582
eV/atom
Corrected total energy
-215.1542
eV
Raw total energy
-192.9856
eV

Electronic Structure

Indirect band gap
2.1292
eV
Direct band gap
2.1376
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABCD4_149_spg62

Decomposition

FeBPbO4

Computed at

2021-12-12 20:09:45.205661

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: agm003237341).

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 agm003237341
data_agm003237341
_cell_length_a     6.08535
_cell_length_b     7.29446
_cell_length_c     8.32020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.32869
_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 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.25000 0.77966 0.73239 1.00000
  B2 B 0.25000 0.27966 0.76761 1.00000
  B3 B 0.75000 0.72034 0.23239 1.00000
  B4 B 0.75000 0.22034 0.26761 1.00000
  Pb1 Pb 0.25000 0.57729 0.14049 1.00000
  Pb2 Pb 0.75000 0.42271 0.85951 1.00000
  Pb3 Pb 0.25000 0.07729 0.35951 1.00000
  Pb4 Pb 0.75000 0.92271 0.64049 1.00000
  O1 O 0.05285 0.33287 0.69685 1.00000
  O2 O 0.55285 0.66713 0.30315 1.00000
  O3 O 0.44715 0.83287 0.80315 1.00000
  O4 O 0.94715 0.16713 0.19685 1.00000
  O5 O 0.25000 0.17728 0.90845 1.00000
  O6 O 0.75000 0.32272 0.40845 1.00000
  O7 O 0.75000 0.82272 0.09155 1.00000
  O8 O 0.25000 0.67728 0.59155 1.00000
  O9 O 0.25000 0.89993 0.12041 1.00000
  O10 O 0.75000 0.10007 0.87959 1.00000
  O11 O 0.25000 0.39993 0.37959 1.00000
  O12 O 0.75000 0.60007 0.62041 1.00000
  O13 O 0.05285 0.83287 0.80315 1.00000
  O14 O 0.55285 0.16713 0.19685 1.00000
  O15 O 0.44715 0.33287 0.69685 1.00000
  O16 O 0.94715 0.66713 0.30315 1.00000
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