Bi5(PO6)2

Alexandria ALEX

Alex-ID: agm038867136 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Bi5(PO6)2

Alex-ID

agm038867136

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

287.60

Å³

Cell a

5.7572

Cell b

7.0326

Cell c

8.0007

α angle

77.71

β angle

82.70

γ angle

65.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Bi5(PO6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

Energy & Stability

Energy above hull

0.0564

eV/atom

Formation energy

-2.0632

eV/atom

Corrected total energy

-128.9247

Raw total energy

-120.4972

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.5802

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C12_385_spg2

Decomposition

BiPO4 Bi3PO7 Bi

Computed at

2024-11-17 09:01:39.819860

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: agm038867136).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm038867136
data_agm038867136
_cell_length_a     5.75718
_cell_length_b     7.03260
_cell_length_c     8.00071
_cell_angle_alpha  77.71188
_cell_angle_beta   82.70159
_cell_angle_gamma  65.43944
_cell_volume       287.60262
_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
  Bi1 Bi 0.20041 0.04055 0.63759 1.00000
  Bi2 Bi 0.14439 0.34357 0.19163 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.85561 0.65643 0.80837 1.00000
  Bi5 Bi 0.79959 0.95945 0.36241 1.00000
  P1 P 0.38309 0.77630 0.12652 1.00000
  P2 P 0.61691 0.22370 0.87348 1.00000
  O1 O 0.63807 0.68605 0.22183 1.00000
  O2 O 0.79160 0.99411 0.84774 1.00000
  O3 O 0.43692 0.76225 0.93356 1.00000
  O4 O 0.89898 0.22026 0.42767 1.00000
  O5 O 0.40075 0.21504 0.42417 1.00000
  O6 O 0.76998 0.36015 0.78021 1.00000
  O7 O 0.23002 0.63985 0.21979 1.00000
  O8 O 0.10102 0.77974 0.57233 1.00000
  O9 O 0.59925 0.78496 0.57583 1.00000
  O10 O 0.20840 0.00589 0.15226 1.00000
  O11 O 0.56308 0.23775 0.06644 1.00000
  O12 O 0.36193 0.31395 0.77817 1.00000

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