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Al4As3O23

Alexandria ALEX

Alex-ID: agm005243907 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
Al4As3O23
Alex-ID
agm005243907
Elements
3
Sites
30
Space group
P-43m (#215)
Crystal system
cubic
Volume
495.51
ų
Cell a
7.9132
Å
Cell b
7.9132
Å
Cell c
7.9132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4As3O23
Al
4.00 · 13.3%
As
3.00 · 10.0%
O
23.00 · 76.7%

Energy & Stability

Energy above hull
0.3428
eV/atom
Formation energy
-1.4255
eV/atom
Corrected total energy
-185.7356
eV
Raw total energy
-169.5829
eV

Electronic Structure

Indirect band gap
0.1213
eV
Direct band gap
0.1285
eV
DOS at Fermi level
16.7223
Total magnetisation
11.0001
μB

Additional Information

Prototype ID

A3B4C23_2_spg215

Decomposition

AlAsO4 O2 AlO5

Computed at

2023-05-14 07:26:37.073743

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: agm005243907).

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 agm005243907
data_agm005243907
_cell_length_a     7.91317
_cell_length_b     7.91317
_cell_length_c     7.91317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.50832
_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 0.83720 0.83720 0.16280 1.00000
  Al2 Al 0.83720 0.16280 0.83720 1.00000
  Al3 Al 0.16280 0.83720 0.83720 1.00000
  Al4 Al 0.16280 0.16280 0.16280 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62010 0.87348 0.12652 1.00000
  O2 O 0.87348 0.87348 0.37990 1.00000
  O3 O 0.87348 0.62010 0.12652 1.00000
  O4 O 0.62010 0.12652 0.87348 1.00000
  O5 O 0.87348 0.12652 0.62010 1.00000
  O6 O 0.87348 0.37990 0.87348 1.00000
  O7 O 0.37990 0.87348 0.87348 1.00000
  O8 O 0.12652 0.87348 0.62010 1.00000
  O9 O 0.12652 0.62010 0.87348 1.00000
  O10 O 0.37990 0.12652 0.12652 1.00000
  O11 O 0.12652 0.12652 0.37990 1.00000
  O12 O 0.12652 0.37990 0.12652 1.00000
  O13 O 0.11159 0.11159 0.88841 1.00000
  O14 O 0.11159 0.88841 0.11159 1.00000
  O15 O 0.88841 0.11159 0.11159 1.00000
  O16 O 0.88841 0.88841 0.88841 1.00000
  O17 O 0.50000 0.50000 0.00000 1.00000
  O18 O 0.50000 0.00000 0.50000 1.00000
  O19 O 0.00000 0.50000 0.50000 1.00000
  O20 O 0.20848 0.20848 0.79152 1.00000
  O21 O 0.20848 0.79152 0.20848 1.00000
  O22 O 0.79152 0.20848 0.20848 1.00000
  O23 O 0.79152 0.79152 0.79152 1.00000
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