SrSb6(PO5)4

Alexandria ALEX

Alex-ID: agm008977693 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrSb6(PO5)4

Alex-ID

agm008977693

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

489.10

Å³

Cell a

6.9575

Cell b

7.9704

Cell c

9.1918

α angle

94.04

β angle

94.30

γ angle

104.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrSb6(PO5)4

1.00 · 3.2%

6.00 · 19.4%

4.00 · 12.9%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.0456

eV/atom

Formation energy

-2.3226

eV/atom

Corrected total energy

-219.2266

Raw total energy

-205.1808

Electronic Structure

Indirect band gap

3.3819

Direct band gap

3.4521

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6D20_3_spg2

Decomposition

Sb2O3 SbPO4 Sr2P2O7

Computed at

2024-09-27 21:03:10.171890

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: agm008977693).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008977693
data_agm008977693
_cell_length_a     6.95753
_cell_length_b     7.97036
_cell_length_c     9.19183
_cell_angle_alpha  94.04291
_cell_angle_beta   94.29935
_cell_angle_gamma  104.88363
_cell_volume       489.10104
_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
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.73490 0.31999 0.32391 1.00000
  Sb2 Sb 0.30581 0.08775 0.53974 1.00000
  Sb3 Sb 0.38239 0.18210 0.99187 1.00000
  Sb4 Sb 0.61761 0.81790 0.00813 1.00000
  Sb5 Sb 0.69419 0.91225 0.46026 1.00000
  Sb6 Sb 0.26510 0.68001 0.67609 1.00000
  P1 P 0.37112 0.51098 0.22745 1.00000
  P2 P 0.62888 0.48902 0.77255 1.00000
  P3 P 0.04154 0.95899 0.23963 1.00000
  P4 P 0.95846 0.04101 0.76037 1.00000
  O1 O 0.44144 0.90162 0.60054 1.00000
  O2 O 0.05779 0.20036 0.86922 1.00000
  O3 O 0.33477 0.41120 0.06741 1.00000
  O4 O 0.12579 0.95349 0.70733 1.00000
  O5 O 0.48588 0.42151 0.33743 1.00000
  O6 O 0.79406 0.90337 0.81827 1.00000
  O7 O 0.51412 0.57849 0.66257 1.00000
  O8 O 0.12766 0.89756 0.38553 1.00000
  O9 O 0.49311 0.30352 0.79237 1.00000
  O10 O 0.94221 0.79964 0.13078 1.00000
  O11 O 0.87421 0.04651 0.29267 1.00000
  O12 O 0.87234 0.10244 0.61447 1.00000
  O13 O 0.55856 0.09838 0.39946 1.00000
  O14 O 0.83345 0.48438 0.73028 1.00000
  O15 O 0.32858 0.72588 0.89023 1.00000
  O16 O 0.66523 0.58880 0.93259 1.00000
  O17 O 0.67142 0.27412 0.10977 1.00000
  O18 O 0.20594 0.09663 0.18173 1.00000
  O19 O 0.50689 0.69648 0.20763 1.00000
  O20 O 0.16655 0.51562 0.26972 1.00000

Get direct link