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Ac(AsO3)4

Alexandria ALEX

Alex-ID: agm003589302 · Space group: Im-3 (#204)

Basic Information

Formula
Ac(AsO3)4
Alex-ID
agm003589302
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
199.31
ų
Cell a
6.3735
Å
Cell b
6.3735
Å
Cell c
6.3735
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(AsO3)4
Ac
1.00 · 5.9%
As
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.3528
eV/atom
Formation energy
-1.6201
eV/atom
Corrected total energy
-109.7474
eV
Raw total energy
-101.3199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4817
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Ac(AsO3)3 As2O5 O2

Computed at

2022-04-04 01:45:24.451096

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: agm003589302).

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 agm003589302
data_agm003589302
_cell_length_a     6.37354
_cell_length_b     6.37354
_cell_length_c     6.37354
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       199.30605
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.79989 0.28701 0.08690 1.00000
  O2 O 0.28701 0.48712 0.20011 1.00000
  O3 O 0.91310 0.20011 0.71299 1.00000
  O4 O 0.28701 0.08690 0.79989 1.00000
  O5 O 0.08690 0.79989 0.28701 1.00000
  O6 O 0.71299 0.51288 0.79989 1.00000
  O7 O 0.48712 0.20011 0.28701 1.00000
  O8 O 0.51288 0.79989 0.71299 1.00000
  O9 O 0.71299 0.91310 0.20011 1.00000
  O10 O 0.79989 0.71299 0.51288 1.00000
  O11 O 0.20011 0.28701 0.48712 1.00000
  O12 O 0.20011 0.71299 0.91310 1.00000
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