Navigation

HEAS Data Platform · Materials Science Database

Ac(AsO2)3

Alexandria ALEX

Alex-ID: agm006038014 · Space group: R3m (#160)

Basic Information

Formula
Ac(AsO2)3
Alex-ID
agm006038014
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
183.49
ų
Cell a
4.3881
Å
Cell b
7.1009
Å
Cell c
7.1009
Å
α angle
115.87
°
β angle
101.89
°
γ angle
101.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(AsO2)3
Ac
1.00 · 10.0%
As
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
-2.0486
eV/atom
Corrected total energy
-68.2920
eV
Raw total energy
-64.0782
eV

Electronic Structure

Indirect band gap
1.7384
eV
Direct band gap
1.7384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_37_spg160

Decomposition

AcAsO3 As2O3

Computed at

2023-09-19 06:24:53

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: agm006038014).

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 agm006038014
data_agm006038014
_cell_length_a     4.38812
_cell_length_b     7.10093
_cell_length_c     7.10092
_cell_angle_alpha  115.87143
_cell_angle_beta   101.88736
_cell_angle_gamma  101.88736
_cell_volume       183.48871
_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 0.29139 0.00000 0.00000 1.00000
  As1 As 0.82908 0.47689 1.00000 1.00000
  As2 As 0.82908 1.00000 0.47689 1.00000
  As3 As 0.35219 0.52311 0.52311 1.00000
  O1 O 0.18649 1.00000 0.62761 1.00000
  O2 O 0.18649 0.62761 0.00000 1.00000
  O3 O 0.89066 0.00000 0.24459 1.00000
  O4 O 0.89066 0.24459 1.00000 1.00000
  O5 O 0.64607 0.75541 0.75541 1.00000
  O6 O 0.55888 0.37239 0.37239 1.00000
Get direct link