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Sr2CoWO6

Alexandria ALEX

Alex-ID: agm015560239 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2CoWO6
Alex-ID
agm015560239
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.70
ų
Cell a
5.6782
Å
Cell b
5.6782
Å
Cell c
5.7200
Å
α angle
59.71
°
β angle
59.71
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CoWO6
Sr
2.00 · 20.0%
Co
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-2.6097
eV/atom
Corrected total energy
-79.3018
eV
Raw total energy
-68.8631
eV

Electronic Structure

Indirect band gap
1.7524
eV
Direct band gap
2.1500
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0035
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

Sr2CoWO6

Computed at

2024-09-13 12:53:47.025942

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: agm015560239).

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 agm015560239
data_agm015560239
_cell_length_a     5.67824
_cell_length_b     5.67824
_cell_length_c     5.72004
_cell_angle_alpha  59.71026
_cell_angle_beta   59.71026
_cell_angle_gamma  59.86026
_cell_volume       129.69982
_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 0.25124 0.25124 0.25455 1.00000
  Sr2 Sr 0.74876 0.74876 0.74545 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.77484 0.29130 0.70588 1.00000
  O2 O 0.22516 0.70870 0.29412 1.00000
  O3 O 0.25988 0.25988 0.80259 1.00000
  O4 O 0.70870 0.22516 0.29412 1.00000
  O5 O 0.74012 0.74012 0.19741 1.00000
  O6 O 0.29130 0.77484 0.70588 1.00000
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