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Sb2P4O13

Alexandria ALEX

Alex-ID: agm078010396 · Space group: P1 (#1)

Basic Information

Formula
Sb2P4O13
Alex-ID
agm078010396
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.08
ų
Cell a
6.8826
Å
Cell b
6.9191
Å
Cell c
9.2761
Å
α angle
110.85
°
β angle
111.54
°
γ angle
91.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2P4O13
Sb
2.00 · 10.5%
P
4.00 · 21.1%
O
13.00 · 68.4%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-2.4086
eV/atom
Corrected total energy
-140.1052
eV
Raw total energy
-130.9754
eV

Electronic Structure

Indirect band gap
4.0711
eV
Direct band gap
4.0827
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C13_44_spg1

Decomposition

SbPO4 Sb(PO3)3

Computed at

2025-01-09 20:50:34

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: agm078010396).

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 agm078010396
data_agm078010396
_cell_length_a     6.88258
_cell_length_b     6.91913
_cell_length_c     9.27610
_cell_angle_alpha  110.85457
_cell_angle_beta   111.53567
_cell_angle_gamma  91.91520
_cell_volume       377.07918
_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 0.71496 0.25039 0.99750 1.00000
  Sb2 Sb 0.28301 0.72928 0.97109 1.00000
  P1 P 0.57631 0.17038 0.29823 1.00000
  P2 P 0.81866 0.36515 0.68839 1.00000
  P3 P 0.76329 0.73845 0.91624 1.00000
  P4 P 0.24723 0.31431 0.09642 1.00000
  O1 O 0.74501 0.20246 0.23696 1.00000
  O2 O 0.77567 0.23591 0.77925 1.00000
  O3 O 0.26850 0.12060 0.96595 1.00000
  O4 O 0.00466 0.77770 0.01704 1.00000
  O5 O 0.70871 0.56988 0.72421 1.00000
  O6 O 0.41924 0.33501 0.28266 1.00000
  O7 O 0.31521 0.52400 0.09011 1.00000
  O8 O 0.64027 0.64520 0.98983 1.00000
  O9 O 0.04571 0.43044 0.72077 1.00000
  O10 O 0.45044 0.94775 0.22606 1.00000
  O11 O 0.68272 0.93044 0.88359 1.00000
  O12 O 0.03659 0.30963 0.12088 1.00000
  O13 O 0.67615 0.23068 0.49483 1.00000
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