SnBi6(PO5)4

Alexandria ALEX

Alex-ID: agm008978985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SnBi6(PO5)4

Alex-ID

agm008978985

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

441.83

Å³

Cell a

7.0548

Cell b

7.7419

Cell c

9.2848

α angle

106.94

β angle

93.42

γ angle

111.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SnBi6(PO5)4

1.00 · 3.2%

6.00 · 19.4%

4.00 · 12.9%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.0138

eV/atom

Formation energy

-2.2442

eV/atom

Corrected total energy

-217.6637

Raw total energy

-203.6179

Electronic Structure

Indirect band gap

2.9478

Direct band gap

2.9792

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6D20_0_spg2

Decomposition

Bi3PO7 Sn2Bi2O7 BiPO4 Bi

Computed at

2024-10-01 03:23:23.345460

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: agm008978985).

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 agm008978985
data_agm008978985
_cell_length_a     7.05481
_cell_length_b     7.74193
_cell_length_c     9.28476
_cell_angle_alpha  106.94179
_cell_angle_beta   93.41977
_cell_angle_gamma  111.92567
_cell_volume       441.83372
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33151 0.12668 0.50942 1.00000
  Bi2 Bi 0.66849 0.87332 0.49058 1.00000
  Bi3 Bi 0.44056 0.79518 0.08996 1.00000
  Bi4 Bi 0.55944 0.20482 0.91004 1.00000
  Bi5 Bi 0.80603 0.30394 0.32495 1.00000
  Bi6 Bi 0.19397 0.69606 0.67505 1.00000
  P1 P 0.04715 0.26730 0.75583 1.00000
  P2 P 0.95285 0.73270 0.24417 1.00000
  P3 P 0.34697 0.39646 0.25635 1.00000
  P4 P 0.65303 0.60354 0.74365 1.00000
  O1 O 0.13033 0.26598 0.28082 1.00000
  O2 O 0.86967 0.73402 0.71918 1.00000
  O3 O 0.14752 0.49684 0.82847 1.00000
  O4 O 0.85248 0.50316 0.17153 1.00000
  O5 O 0.67704 0.09454 0.09762 1.00000
  O6 O 0.32296 0.90546 0.90238 1.00000
  O7 O 0.55218 0.02613 0.36236 1.00000
  O8 O 0.44782 0.97387 0.63764 1.00000
  O9 O 0.37929 0.61723 0.30900 1.00000
  O10 O 0.62071 0.38277 0.69100 1.00000
  O11 O 0.21305 0.17828 0.75648 1.00000
  O12 O 0.78695 0.82172 0.24352 1.00000
  O13 O 0.51677 0.37345 0.35530 1.00000
  O14 O 0.48323 0.62655 0.64470 1.00000
  O15 O 0.05216 0.79369 0.41665 1.00000
  O16 O 0.94784 0.20631 0.58335 1.00000
  O17 O 0.12000 0.82590 0.15516 1.00000
  O18 O 0.88000 0.17410 0.84484 1.00000
  O19 O 0.35258 0.32103 0.08328 1.00000
  O20 O 0.64742 0.67897 0.91672 1.00000

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