As(PO3)3

Alexandria ALEX

Alex-ID: agm005997689 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

As(PO3)3

Alex-ID

agm005997689

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

352.59

Å³

Cell a

6.7183

Cell b

7.6050

Cell c

8.4363

α angle

74.57

β angle

66.54

γ angle

63.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

As(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3505

eV/atom

Corrected total energy

-192.1363

Raw total energy

-179.4951

Electronic Structure

Indirect band gap

4.3835

Direct band gap

4.4713

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

As(PO3)3

Computed at

2023-08-11 12:23:22.939601

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: agm005997689).

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 agm005997689
data_agm005997689
_cell_length_a     6.71829
_cell_length_b     7.60498
_cell_length_c     8.43628
_cell_angle_alpha  74.56777
_cell_angle_beta   66.53564
_cell_angle_gamma  63.78740
_cell_volume       352.58858
_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
  As1 As 0.00045 0.50208 0.00930 1.00000
  As2 As 0.48816 0.00208 0.50930 1.00000
  P1 P 0.80109 0.54101 0.67145 1.00000
  P2 P 0.98644 0.04101 0.17145 1.00000
  P3 P 0.01749 0.95820 0.82805 1.00000
  P4 P 0.19626 0.45820 0.32805 1.00000
  P5 P 0.58978 0.25072 0.72731 1.00000
  P6 P 0.43219 0.75072 0.22731 1.00000
  O1 O 0.31573 0.23801 0.34074 1.00000
  O2 O 0.10552 0.73801 0.84074 1.00000
  O3 O 0.40872 0.32355 0.89353 1.00000
  O4 O 0.37420 0.82355 0.39353 1.00000
  O5 O 0.18691 0.05665 0.70891 1.00000
  O6 O 0.04753 0.55665 0.20891 1.00000
  O7 O 0.67732 0.70758 0.09574 1.00000
  O8 O 0.51935 0.20758 0.59574 1.00000
  O9 O 0.85865 0.94760 0.33614 1.00000
  O10 O 0.85761 0.44760 0.83614 1.00000
  O11 O 0.62578 0.75093 0.67025 1.00000
  O12 O 0.95304 0.25093 0.17025 1.00000
  O13 O 0.39244 0.54765 0.26648 1.00000
  O14 O 0.79344 0.04765 0.76648 1.00000
  O15 O 0.72146 0.40066 0.61496 1.00000
  O16 O 0.26291 0.90066 0.11496 1.00000
  O17 O 0.91237 0.03286 0.01497 1.00000
  O18 O 0.03979 0.53286 0.51497 1.00000

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