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SrWO2

Alexandria ALEX

Alex-ID: agm002115334 · Space group: Cm (#8)

Basic Information

Formula
SrWO2
Alex-ID
agm002115334
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
270.16
ų
Cell a
6.5848
Å
Cell b
3.3849
Å
Cell c
13.5947
Å
α angle
90.00
°
β angle
116.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrWO2
Sr
4.00 · 25.0%
O
8.00 · 50.0%
W
4.00 · 25.0%

Energy & Stability

Energy above hull
0.7632
eV/atom
Formation energy
-1.7294
eV/atom
Corrected total energy
-125.9073
eV
Raw total energy
-102.8850
eV

Electronic Structure

Indirect band gap
0.3051
eV
Direct band gap
0.3051
eV
DOS at Fermi level
-0.0852
Total magnetisation
-0.0079
μB

Additional Information

Prototype ID

ABC2_6164_spg8

Decomposition

Sr3WO6 W

Computed at

2021-11-14 23:28:41

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: agm002115334).

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 agm002115334
data_agm002115334
_cell_length_a     6.58482
_cell_length_b     3.38495
_cell_length_c     13.59472
_cell_angle_alpha  90.00000
_cell_angle_beta   116.93095
_cell_angle_gamma  90.00000
_cell_volume       270.15531
_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 0.24981 0.00000 0.73114 1.00000
  Sr2 Sr 0.24981 0.50000 0.23114 1.00000
  Sr3 Sr 0.81324 0.00000 0.45145 1.00000
  Sr4 Sr 0.81324 0.50000 0.95145 1.00000
  O1 O 0.54869 0.00000 0.23586 1.00000
  O2 O 0.54869 0.50000 0.73586 1.00000
  O3 O 0.96903 0.00000 0.24682 1.00000
  O4 O 0.96903 0.50000 0.74682 1.00000
  O5 O 0.51227 0.00000 0.93597 1.00000
  O6 O 0.51227 0.50000 0.43597 1.00000
  O7 O 0.12506 0.00000 0.06129 1.00000
  O8 O 0.12506 0.50000 0.56129 1.00000
  W1 W 0.42310 0.00000 0.05151 1.00000
  W2 W 0.42310 0.50000 0.55151 1.00000
  W3 W 0.74718 0.00000 0.71585 1.00000
  W4 W 0.74718 0.50000 0.21585 1.00000
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