Si(PO3)3

Alexandria ALEX

Alex-ID: agm005994918 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Si(PO3)3

Alex-ID

agm005994918

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

305.37

Å³

Cell a

6.5101

Cell b

7.2731

Cell c

8.0003

α angle

71.69

β angle

65.99

γ angle

63.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Si(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1805

eV/atom

Formation energy

-2.4865

eV/atom

Corrected total energy

-197.2030

Raw total energy

-184.5618

Electronic Structure

Indirect band gap

0.6483

Direct band gap

0.7404

DOS at Fermi level

-0.1717

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB3C9_387_spg9

Decomposition

Si(PO3)4 SiP2O7 P

Computed at

2023-08-10 07:26:40.410253

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: agm005994918).

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 agm005994918
data_agm005994918
_cell_length_a     6.51012
_cell_length_b     7.27309
_cell_length_c     8.00033
_cell_angle_alpha  71.68774
_cell_angle_beta   65.99192
_cell_angle_gamma  63.41348
_cell_volume       305.37147
_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
  Si1 Si 0.03382 0.49761 0.00390 1.00000
  Si2 Si 0.46466 0.99761 0.50390 1.00000
  P1 P 0.78205 0.55446 0.69289 1.00000
  P2 P 0.97060 0.05446 0.19289 1.00000
  P3 P 0.99686 0.95226 0.82716 1.00000
  P4 P 0.22372 0.45226 0.32716 1.00000
  P5 P 0.53896 0.24438 0.72804 1.00000
  P6 P 0.48862 0.74438 0.22804 1.00000
  O1 O 0.32864 0.21727 0.35322 1.00000
  O2 O 0.10087 0.71727 0.85322 1.00000
  O3 O 0.33218 0.33087 0.89762 1.00000
  O4 O 0.43933 0.83087 0.39762 1.00000
  O5 O 0.15768 0.03550 0.65223 1.00000
  O6 O 0.15459 0.53550 0.15223 1.00000
  O7 O 0.75743 0.66615 0.12764 1.00000
  O8 O 0.44878 0.16615 0.62764 1.00000
  O9 O 0.74866 0.00492 0.33961 1.00000
  O10 O 0.90680 0.50492 0.83961 1.00000
  O11 O 0.60673 0.78284 0.65614 1.00000
  O12 O 0.95429 0.28284 0.15614 1.00000
  O13 O 0.41795 0.53761 0.31041 1.00000
  O14 O 0.73403 0.03761 0.81041 1.00000
  O15 O 0.66761 0.38822 0.59258 1.00000
  O16 O 0.35158 0.88822 0.09258 1.00000
  O17 O 0.94831 0.04541 0.99640 1.00000
  O18 O 0.00987 0.54541 0.49640 1.00000

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