Navigation

HEAS Data Platform · Materials Science Database

AlAsO3

Alexandria ALEX

Alex-ID: agm002302706 · Space group: R-3 (#148)

Basic Information

Formula
AlAsO3
Alex-ID
agm002302706
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
138.84
ų
Cell a
4.8281
Å
Cell b
4.8280
Å
Cell c
7.4207
Å
α angle
71.02
°
β angle
71.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAsO3
As
2.00 · 20.0%
Al
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5344
eV/atom
Corrected total energy
-71.8832
eV
Raw total energy
-67.6695
eV

Electronic Structure

Indirect band gap
4.0657
eV
Direct band gap
4.5875
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_347_spg2

Decomposition

AlAsO3

Computed at

2019-01-09 01:56:17

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: agm002302706).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002302706
data_agm002302706
_cell_length_a     4.82807
_cell_length_b     4.82802
_cell_length_c     7.42069
_cell_angle_alpha  71.01665
_cell_angle_beta   71.02464
_cell_angle_gamma  60.00033
_cell_volume       138.83797
_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 0.90890 0.90878 0.27356 1.00000
  As2 As 0.09110 0.09122 0.72644 1.00000
  Al1 Al 0.66668 0.66666 0.99999 1.00000
  Al2 Al 0.33332 0.33334 0.00001 1.00000
  O1 O 0.05090 0.39058 0.84738 1.00000
  O2 O 0.71110 0.05094 0.84745 1.00000
  O3 O 0.39045 0.71116 0.84743 1.00000
  O4 O 0.94910 0.60942 0.15262 1.00000
  O5 O 0.60955 0.28884 0.15257 1.00000
  O6 O 0.28890 0.94906 0.15255 1.00000
Get direct link