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Bi3P3O14

Alexandria ALEX

Alex-ID: agm005290490 · Space group: C2 (#5)

Basic Information

Formula
Bi3P3O14
Alex-ID
agm005290490
Elements
3
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
286.23
ų
Cell a
7.1009
Å
Cell b
7.1009
Å
Cell c
6.4781
Å
α angle
89.90
°
β angle
89.90
°
γ angle
61.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3P3O14
Bi
3.00 · 15.0%
P
3.00 · 15.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
-1.9683
eV/atom
Corrected total energy
-136.6528
eV
Raw total energy
-126.8208
eV

Electronic Structure

Indirect band gap
0.5675
eV
Direct band gap
0.5675
eV
DOS at Fermi level
-0.3553
Total magnetisation
4.0549
μB

Additional Information

Prototype ID

A3B3C14_4_spg5

Decomposition

Bi3P3O14

Computed at

2023-05-08 08:27:28.803910

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: agm005290490).

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 agm005290490
data_agm005290490
_cell_length_a     7.10094
_cell_length_b     7.10094
_cell_length_c     6.47815
_cell_angle_alpha  89.90432
_cell_angle_beta   89.90432
_cell_angle_gamma  61.19500
_cell_volume       286.23137
_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 0.00467 0.46782 0.34050 1.00000
  Bi2 Bi 0.53218 0.99533 0.65950 1.00000
  Bi3 Bi 0.47825 0.52175 0.00000 1.00000
  P1 P 0.99572 0.44809 0.83181 1.00000
  P2 P 0.55191 0.00428 0.16819 1.00000
  P3 P 0.44948 0.55052 0.50000 1.00000
  O1 O 0.86613 0.64792 0.68835 1.00000
  O2 O 0.51048 0.86860 0.00608 1.00000
  O3 O 0.63506 0.49494 0.34192 1.00000
  O4 O 0.35208 0.13387 0.31165 1.00000
  O5 O 0.50506 0.36494 0.65808 1.00000
  O6 O 0.13140 0.48952 0.99392 1.00000
  O7 O 0.84051 0.39586 0.95896 1.00000
  O8 O 0.73191 0.86615 0.32392 1.00000
  O9 O 0.40661 0.74517 0.63864 1.00000
  O10 O 0.60414 0.15949 0.04104 1.00000
  O11 O 0.25483 0.59339 0.36136 1.00000
  O12 O 0.13385 0.26809 0.67608 1.00000
  O13 O 0.88343 0.95178 0.77464 1.00000
  O14 O 0.04822 0.11657 0.22536 1.00000
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