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Sr2OsO4

Alexandria ALEX

Alex-ID: agm003440344 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2OsO4
Alex-ID
agm003440344
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.54
ų
Cell a
6.3270
Å
Cell b
5.6804
Å
Cell c
6.8945
Å
α angle
90.00
°
β angle
108.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2OsO4
Sr
4.00 · 28.6%
Os
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3191
eV/atom
Formation energy
-2.1823
eV/atom
Corrected total energy
-99.4349
eV
Raw total energy
-93.8166
eV

Electronic Structure

Indirect band gap
0.0214
eV
Direct band gap
0.1952
eV
DOS at Fermi level
9.4043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

Sr3OsO6 Os

Computed at

2022-02-18 16:29:59.563146

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: agm003440344).

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 agm003440344
data_agm003440344
_cell_length_a     6.32701
_cell_length_b     5.68035
_cell_length_c     6.89454
_cell_angle_alpha  90.00000
_cell_angle_beta   108.09260
_cell_angle_gamma  90.00000
_cell_volume       235.53571
_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 0.69189 0.75000 0.03231 1.00000
  Sr2 Sr 0.30811 0.25000 0.96769 1.00000
  Sr3 Sr 0.23111 0.25000 0.43628 1.00000
  Sr4 Sr 0.76889 0.75000 0.56372 1.00000
  Os1 Os 0.23445 0.75000 0.20758 1.00000
  Os2 Os 0.76555 0.25000 0.79242 1.00000
  O1 O 0.48903 0.53242 0.25430 1.00000
  O2 O 0.06200 0.75000 0.93420 1.00000
  O3 O 0.93800 0.25000 0.06580 1.00000
  O4 O 0.48903 0.96758 0.25430 1.00000
  O5 O 0.96481 0.25000 0.64360 1.00000
  O6 O 0.51097 0.03242 0.74570 1.00000
  O7 O 0.51097 0.46758 0.74570 1.00000
  O8 O 0.03519 0.75000 0.35640 1.00000
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