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Sr2AsO5

Alexandria ALEX

Alex-ID: agm005960776 · Space group: I4mm (#107)

Basic Information

Formula
Sr2AsO5
Alex-ID
agm005960776
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
127.98
ų
Cell a
5.6027
Å
Cell b
5.6027
Å
Cell c
5.6029
Å
α angle
117.93
°
β angle
117.93
°
γ angle
93.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AsO5
Sr
2.00 · 25.0%
As
1.00 · 12.5%
O
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
-2.3939
eV/atom
Corrected total energy
-51.9704
eV
Raw total energy
-48.4589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0996
eV
DOS at Fermi level
2.9868
Total magnetisation
1.0399
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

Sr5As3O14 SrO

Computed at

2023-09-09 23:22:39

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: agm005960776).

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 agm005960776
data_agm005960776
_cell_length_a     5.60268
_cell_length_b     5.60268
_cell_length_c     5.60289
_cell_angle_alpha  117.93288
_cell_angle_beta   117.93296
_cell_angle_gamma  93.61188
_cell_volume       127.98039
_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 0.76641 0.26644 0.49995 1.00000
  Sr2 Sr 0.26644 0.76641 0.49995 1.00000
  As1 As 0.03240 0.03240 0.00006 1.00000
  O1 O 0.19017 0.76040 0.99984 1.00000
  O2 O 0.76090 0.76090 0.56996 1.00000
  O3 O 0.19056 0.19056 0.42997 1.00000
  O4 O 0.76040 0.19017 0.99984 1.00000
  O5 O 0.25573 0.25573 0.00043 1.00000
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