Bi(PO3)3

Alexandria ALEX

Alex-ID: agm005998528 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

Bi(PO3)3

Alex-ID

agm005998528

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

359.20

Å³

Cell a

7.1187

Cell b

7.1187

Cell c

7.3231

α angle

90.00

β angle

90.00

γ angle

104.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Bi(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0115

eV/atom

Formation energy

-2.4866

eV/atom

Corrected total energy

-194.1216

Raw total energy

-181.4804

Electronic Structure

Indirect band gap

4.6475

Direct band gap

4.6650

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_48_spg20

Decomposition

Bi(PO3)3

Computed at

2023-08-10 05:52:55.337092

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: agm005998528).

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 agm005998528
data_agm005998528
_cell_length_a     7.11869
_cell_length_b     7.11869
_cell_length_c     7.32313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.55046
_cell_volume       359.20202
_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 0.64365 0.64365 0.00000 1.00000
  Bi2 Bi 0.35635 0.35635 0.50000 1.00000
  P1 P 0.16881 0.81508 0.04532 1.00000
  P2 P 0.83119 0.18492 0.54532 1.00000
  P3 P 0.81508 0.16881 0.95468 1.00000
  P4 P 0.18492 0.83119 0.45468 1.00000
  P5 P 0.24654 0.24654 0.00000 1.00000
  P6 P 0.75346 0.75346 0.50000 1.00000
  O1 O 0.24467 0.02669 0.95368 1.00000
  O2 O 0.75533 0.97331 0.45368 1.00000
  O3 O 0.02669 0.24467 0.04632 1.00000
  O4 O 0.97331 0.75533 0.54632 1.00000
  O5 O 0.31817 0.36143 0.82893 1.00000
  O6 O 0.68183 0.63857 0.32893 1.00000
  O7 O 0.36143 0.31817 0.17107 1.00000
  O8 O 0.63857 0.68183 0.67107 1.00000
  O9 O 0.28568 0.67210 0.46351 1.00000
  O10 O 0.71432 0.32790 0.96351 1.00000
  O11 O 0.67210 0.28568 0.53649 1.00000
  O12 O 0.32790 0.71432 0.03649 1.00000
  O13 O 0.28321 0.02382 0.53884 1.00000
  O14 O 0.71679 0.97618 0.03884 1.00000
  O15 O 0.02382 0.28321 0.46116 1.00000
  O16 O 0.97618 0.71679 0.96116 1.00000
  O17 O 0.12564 0.87436 0.25000 1.00000
  O18 O 0.87436 0.12564 0.75000 1.00000

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