Sb(PO3)4

Alexandria ALEX

Alex-ID: agm005236720 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sb(PO3)4

Alex-ID

agm005236720

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

928.26

Å³

Cell a

8.7450

Cell b

10.8817

Cell c

12.6724

α angle

50.33

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sb(PO3)4

4.00 · 5.9%

16.00 · 23.5%

48.00 · 70.6%

Energy & Stability

Energy above hull

0.0420

eV/atom

Formation energy

-2.3690

eV/atom

Corrected total energy

-502.1328

Raw total energy

-468.4229

Electronic Structure

Indirect band gap

0.0825

Direct band gap

0.0840

DOS at Fermi level

13.0496

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C12_310_spg14

Decomposition

SbP2O7 P2O5

Computed at

2024-10-14 03:07:40

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: agm005236720).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005236720
data_agm005236720
_cell_length_a     8.74502
_cell_length_b     10.88171
_cell_length_c     12.67244
_cell_angle_alpha  50.33200
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       928.26307
_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
  Sb1 Sb 0.27553 0.81859 0.99843 1.00000
  Sb2 Sb 0.77553 0.18141 0.50157 1.00000
  Sb3 Sb 0.22447 0.81859 0.49843 1.00000
  Sb4 Sb 0.72447 0.18141 0.00157 1.00000
  P1 P 0.51888 0.52577 0.25113 1.00000
  P2 P 0.38378 0.70127 0.32508 1.00000
  P3 P 0.88378 0.29873 0.17492 1.00000
  P4 P 0.48112 0.47423 0.74887 1.00000
  P5 P 0.61622 0.29873 0.67492 1.00000
  P6 P 0.08902 0.10035 0.15429 1.00000
  P7 P 0.98112 0.52577 0.75113 1.00000
  P8 P 0.16980 0.16735 0.45913 1.00000
  P9 P 0.11622 0.70127 0.82508 1.00000
  P10 P 0.91098 0.89965 0.84571 1.00000
  P11 P 0.41098 0.10035 0.65429 1.00000
  P12 P 0.83020 0.83265 0.54087 1.00000
  P13 P 0.58902 0.89965 0.34571 1.00000
  P14 P 0.33020 0.16735 0.95913 1.00000
  P15 P 0.66980 0.83265 0.04087 1.00000
  P16 P 0.01888 0.47423 0.24887 1.00000
  O1 O 0.68047 0.19368 0.81818 1.00000
  O2 O 0.71301 0.33963 0.55823 1.00000
  O3 O 0.78699 0.33963 0.05823 1.00000
  O4 O 0.25729 0.06575 0.93081 1.00000
  O5 O 0.78788 0.79522 0.96758 1.00000
  O6 O 0.75729 0.93425 0.56919 1.00000
  O7 O 0.21301 0.66037 0.94177 1.00000
  O8 O 0.40307 0.57918 0.14024 1.00000
  O9 O 0.84475 0.65599 0.68560 1.00000
  O10 O 0.74271 0.93425 0.06919 1.00000
  O11 O 0.71212 0.79522 0.46758 1.00000
  O12 O 0.05514 0.53838 0.86203 1.00000
  O13 O 0.81953 0.19368 0.31818 1.00000
  O14 O 0.09693 0.57918 0.64024 1.00000
  O15 O 0.95428 0.77610 0.82242 1.00000
  O16 O 0.32671 0.95898 0.77705 1.00000
  O17 O 0.97972 0.88645 0.46348 1.00000
  O18 O 0.41659 0.63839 0.67125 1.00000
  O19 O 0.58341 0.36161 0.32875 1.00000
  O20 O 0.02028 0.11355 0.53652 1.00000
  O21 O 0.95215 0.06532 0.10519 1.00000
  O22 O 0.54572 0.77610 0.32242 1.00000
  O23 O 0.04785 0.93468 0.89481 1.00000
  O24 O 0.24271 0.06575 0.43081 1.00000
  O25 O 0.21212 0.20478 0.03242 1.00000
  O26 O 0.94486 0.46162 0.13797 1.00000
  O27 O 0.45428 0.22390 0.67758 1.00000
  O28 O 0.04572 0.22390 0.17758 1.00000
  O29 O 0.44486 0.53838 0.36203 1.00000
  O30 O 0.08341 0.63839 0.17125 1.00000
  O31 O 0.34475 0.34401 0.81440 1.00000
  O32 O 0.91659 0.36161 0.82875 1.00000
  O33 O 0.45215 0.93468 0.39481 1.00000
  O34 O 0.65525 0.65599 0.18560 1.00000
  O35 O 0.28788 0.20478 0.53242 1.00000
  O36 O 0.28699 0.66037 0.44177 1.00000
  O37 O 0.59693 0.42082 0.85976 1.00000
  O38 O 0.31953 0.80632 0.18182 1.00000
  O39 O 0.15525 0.34401 0.31440 1.00000
  O40 O 0.55514 0.46162 0.63797 1.00000
  O41 O 0.52028 0.88645 0.96348 1.00000
  O42 O 0.18047 0.80632 0.68182 1.00000
  O43 O 0.54785 0.06532 0.60519 1.00000
  O44 O 0.47972 0.11355 0.03652 1.00000
  O45 O 0.82671 0.04102 0.72295 1.00000
  O46 O 0.90307 0.42082 0.35976 1.00000
  O47 O 0.17329 0.95898 0.27705 1.00000
  O48 O 0.67329 0.04102 0.22295 1.00000

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