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Sr4As2O

Alexandria ALEX

Alex-ID: agm003446191 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr4As2O
Alex-ID
agm003446191
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
428.56
ų
Cell a
7.0836
Å
Cell b
7.0887
Å
Cell c
9.0218
Å
α angle
90.00
°
β angle
108.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4As2O
Sr
8.00 · 57.1%
As
4.00 · 28.6%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-1.6245
eV/atom
Corrected total energy
-64.7731
eV
Raw total energy
-63.3686
eV

Electronic Structure

Indirect band gap
0.2013
eV
Direct band gap
0.2013
eV
DOS at Fermi level
0.6368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1203_spg11

Decomposition

Sr4As2O

Computed at

2022-02-18 16:43:59.337780

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: agm003446191).

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 agm003446191
data_agm003446191
_cell_length_a     7.08362
_cell_length_b     7.08871
_cell_length_c     9.02183
_cell_angle_alpha  90.00000
_cell_angle_beta   108.91253
_cell_angle_gamma  90.00000
_cell_volume       428.56352
_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 0.48498 0.50885 0.25405 1.00000
  Sr2 Sr 0.07695 0.75000 0.92498 1.00000
  Sr3 Sr 0.92305 0.25000 0.07502 1.00000
  Sr4 Sr 0.48498 0.99115 0.25405 1.00000
  Sr5 Sr 0.95134 0.25000 0.64352 1.00000
  Sr6 Sr 0.51502 0.00885 0.74595 1.00000
  Sr7 Sr 0.51502 0.49115 0.74595 1.00000
  Sr8 Sr 0.04866 0.75000 0.35648 1.00000
  As1 As 0.70279 0.75000 0.04538 1.00000
  As2 As 0.29721 0.25000 0.95462 1.00000
  As3 As 0.23282 0.25000 0.43176 1.00000
  As4 As 0.76718 0.75000 0.56824 1.00000
  O1 O 0.25351 0.75000 0.19620 1.00000
  O2 O 0.74649 0.25000 0.80380 1.00000
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