Ag(PO3)3

Alexandria ALEX

Alex-ID: agm006013267 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

Ag(PO3)3

Alex-ID

agm006013267

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

341.78

Å³

Cell a

6.9228

Cell b

6.9228

Cell c

7.1371

α angle

90.00

β angle

90.00

γ angle

92.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ag(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0406

eV/atom

Formation energy

-2.0781

eV/atom

Corrected total energy

-181.4393

Raw total energy

-168.7981

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0131

DOS at Fermi level

6.4626

Total magnetisation

0.0977

μB

Additional Information

Prototype ID

AB3C9_268_spg20

Decomposition

Ag(PO3)2 AgO5 P2O5

Computed at

2023-08-10 06:12:39.126996

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: agm006013267).

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 agm006013267
data_agm006013267
_cell_length_a     6.92276
_cell_length_b     6.92276
_cell_length_c     7.13713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.27039
_cell_volume       341.77580
_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
  Ag1 Ag 0.71169 0.71169 0.00000 1.00000
  Ag2 Ag 0.28831 0.28831 0.50000 1.00000
  P1 P 0.20431 0.78257 0.03833 1.00000
  P2 P 0.79569 0.21743 0.53833 1.00000
  P3 P 0.78257 0.20431 0.96167 1.00000
  P4 P 0.21743 0.79569 0.46167 1.00000
  P5 P 0.21414 0.21414 0.00000 1.00000
  P6 P 0.78586 0.78586 0.50000 1.00000
  O1 O 0.22595 0.98944 0.94256 1.00000
  O2 O 0.77405 0.01056 0.44256 1.00000
  O3 O 0.98944 0.22595 0.05744 1.00000
  O4 O 0.01056 0.77405 0.55744 1.00000
  O5 O 0.26871 0.32288 0.82403 1.00000
  O6 O 0.73129 0.67712 0.32403 1.00000
  O7 O 0.32288 0.26871 0.17597 1.00000
  O8 O 0.67712 0.73129 0.67597 1.00000
  O9 O 0.32423 0.61323 0.48693 1.00000
  O10 O 0.67577 0.38677 0.98693 1.00000
  O11 O 0.61323 0.32423 0.51307 1.00000
  O12 O 0.38677 0.67577 0.01307 1.00000
  O13 O 0.32660 0.97439 0.53539 1.00000
  O14 O 0.67340 0.02561 0.03539 1.00000
  O15 O 0.97439 0.32660 0.46461 1.00000
  O16 O 0.02561 0.67340 0.96461 1.00000
  O17 O 0.15878 0.84122 0.25000 1.00000
  O18 O 0.84122 0.15878 0.75000 1.00000

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