BiPH4(O2F3)2

Alexandria ALEX

Alex-ID: agm006325673 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

BiPH4(O2F3)2

Alex-ID

agm006325673

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

456.63

Å³

Cell a

7.4036

Cell b

5.7362

Cell c

14.0881

α angle

89.55

β angle

90.76

γ angle

130.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BiPH4(O2F3)2

2.00 · 6.3%

8.00 · 25.0%

12.00 · 37.5%

Energy & Stability

Energy above hull

0.1079

eV/atom

Formation energy

-2.0588

eV/atom

Corrected total energy

-167.0930

Raw total energy

-161.4746

Electronic Structure

Indirect band gap

1.6904

Direct band gap

1.7291

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC4D4E6_0_spg15

Decomposition

HOF PH3O4 PH2O2F3 BiF3 H3OF

Computed at

2025-02-07 14:16:06.588682

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: agm006325673).

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 agm006325673
data_agm006325673
_cell_length_a     7.40362
_cell_length_b     5.73619
_cell_length_c     14.08811
_cell_angle_alpha  89.55310
_cell_angle_beta   90.76167
_cell_angle_gamma  130.24567
_cell_volume       456.63220
_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 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  P1 P 0.95654 0.91279 0.75030 1.00000
  P2 P 0.04346 0.08721 0.24970 1.00000
  H1 H 0.13237 0.05084 0.61153 1.00000
  H2 H 0.92485 0.06159 0.88807 1.00000
  H3 H 0.86763 0.94916 0.38847 1.00000
  H4 H 0.07515 0.93841 0.11193 1.00000
  H5 H 0.15607 0.77721 0.80505 1.00000
  H6 H 0.61984 0.77364 0.69593 1.00000
  H7 H 0.84393 0.22279 0.19495 1.00000
  H8 H 0.38016 0.22636 0.30407 1.00000
  O1 O 0.10573 0.13399 0.66671 1.00000
  O2 O 0.03250 0.14076 0.83232 1.00000
  O3 O 0.89427 0.86601 0.33329 1.00000
  O4 O 0.96750 0.85924 0.16768 1.00000
  O5 O 0.00368 0.68999 0.77180 1.00000
  O6 O 0.68554 0.68917 0.73045 1.00000
  O7 O 0.99632 0.31001 0.22820 1.00000
  O8 O 0.31446 0.31083 0.26955 1.00000
  F1 F 0.51865 0.91786 0.64164 1.00000
  F2 F 0.40390 0.92444 0.85776 1.00000
  F3 F 0.48135 0.08214 0.35836 1.00000
  F4 F 0.59610 0.07556 0.14224 1.00000
  F5 F 0.68732 0.44691 0.53024 1.00000
  F6 F 0.75557 0.45020 0.97321 1.00000
  F7 F 0.31268 0.55309 0.46976 1.00000
  F8 F 0.24443 0.54980 0.02679 1.00000
  F9 F 0.80774 0.07495 0.47402 1.00000
  F10 F 0.25942 0.06163 0.02589 1.00000
  F11 F 0.19226 0.92505 0.52598 1.00000
  F12 F 0.74058 0.93837 0.97411 1.00000

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