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Sr(AsO3)2

Alexandria ALEX

Alex-ID: agm003222829 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sr(AsO3)2
Alex-ID
agm003222829
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
233.46
ų
Cell a
4.9491
Å
Cell b
4.9491
Å
Cell c
11.0057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AsO3)2
Sr
2.00 · 11.1%
As
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2362
eV/atom
Corrected total energy
-121.7265
eV
Raw total energy
-113.2990
eV

Electronic Structure

Indirect band gap
3.2469
eV
Direct band gap
3.4604
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_238_spg193

Decomposition

Sr(AsO3)2

Computed at

2021-12-07 11:02:54.030534

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: agm003222829).

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 agm003222829
data_agm003222829
_cell_length_a     4.94912
_cell_length_b     4.94912
_cell_length_c     11.00570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       233.45593
_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
  Sr1 Sr 0.00000 0.00000 0.25000 1.00000
  Sr2 Sr 0.00000 0.00000 0.75000 1.00000
  As1 As 0.66667 0.33333 0.00000 1.00000
  As2 As 0.33333 0.66667 0.00000 1.00000
  As3 As 0.66667 0.33333 0.50000 1.00000
  As4 As 0.33333 0.66667 0.50000 1.00000
  O1 O 0.61639 0.61639 0.09629 1.00000
  O2 O 0.38361 1.00000 0.09629 1.00000
  O3 O 1.00000 0.38361 0.09629 1.00000
  O4 O 0.61639 0.61639 0.40371 1.00000
  O5 O 0.38361 1.00000 0.40371 1.00000
  O6 O 1.00000 0.38361 0.40371 1.00000
  O7 O 0.61639 0.00000 0.59629 1.00000
  O8 O 0.38361 0.38361 0.59629 1.00000
  O9 O 0.00000 0.61639 0.59629 1.00000
  O10 O 0.38361 0.38361 0.90371 1.00000
  O11 O 0.61639 0.00000 0.90371 1.00000
  O12 O 0.00000 0.61639 0.90371 1.00000
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