Al(AsO3)3

Alexandria ALEX

Alex-ID: agm005997783 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Al(AsO3)3

Alex-ID

agm005997783

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

357.00

Å³

Cell a

6.6825

Cell b

7.5843

Cell c

8.5856

α angle

74.03

β angle

67.10

γ angle

63.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al(AsO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0377

eV/atom

Formation energy

-1.9317

eV/atom

Corrected total energy

-174.8612

Raw total energy

-162.2200

Electronic Structure

Indirect band gap

2.5209

Direct band gap

2.5263

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_324_spg9

Decomposition

As2O5 AlAsO4

Computed at

2023-08-10 05:27:05.056231

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: agm005997783).

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 agm005997783
data_agm005997783
_cell_length_a     6.68251
_cell_length_b     7.58429
_cell_length_c     8.58559
_cell_angle_alpha  74.03114
_cell_angle_beta   67.09712
_cell_angle_gamma  63.86107
_cell_volume       356.99978
_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
  Al1 Al 0.01484 0.50113 0.00214 1.00000
  Al2 Al 0.48190 0.00113 0.50214 1.00000
  As1 As 0.79435 0.56318 0.68209 1.00000
  As2 As 0.96038 0.06318 0.18209 1.00000
  As3 As 0.01740 0.93852 0.81912 1.00000
  As4 As 0.22496 0.43852 0.31912 1.00000
  As5 As 0.54134 0.24790 0.73391 1.00000
  As6 As 0.47686 0.74790 0.23391 1.00000
  O1 O 0.34290 0.19032 0.33719 1.00000
  O2 O 0.12960 0.69032 0.83719 1.00000
  O3 O 0.32665 0.31140 0.91668 1.00000
  O4 O 0.44527 0.81140 0.41668 1.00000
  O5 O 0.17577 0.05845 0.66620 1.00000
  O6 O 0.09958 0.55845 0.16620 1.00000
  O7 O 0.72762 0.71789 0.07480 1.00000
  O8 O 0.47969 0.21789 0.57480 1.00000
  O9 O 0.80377 0.96132 0.35730 1.00000
  O10 O 0.87761 0.46132 0.85730 1.00000
  O11 O 0.59751 0.79583 0.67072 1.00000
  O12 O 0.93594 0.29583 0.17072 1.00000
  O13 O 0.45727 0.51377 0.27972 1.00000
  O14 O 0.74925 0.01377 0.77972 1.00000
  O15 O 0.70144 0.40586 0.62991 1.00000
  O16 O 0.26280 0.90586 0.12991 1.00000
  O17 O 0.88960 0.05193 0.00808 1.00000
  O18 O 0.05039 0.55193 0.50808 1.00000

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