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SrCoO2

Alexandria ALEX

Alex-ID: agm078554183 · Space group: P2_1/c (#14)

Basic Information

Formula
SrCoO2
Alex-ID
agm078554183
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
259.91
ų
Cell a
5.6718
Å
Cell b
7.2233
Å
Cell c
6.9645
Å
α angle
90.00
°
β angle
114.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCoO2
Sr
4.00 · 25.0%
Co
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-2.1552
eV/atom
Corrected total energy
-109.4027
eV
Raw total energy
-96.2884
eV

Electronic Structure

Indirect band gap
1.3281
eV
Direct band gap
1.3281
eV
DOS at Fermi level
-0.0002
Total magnetisation
12.0043
μB

Additional Information

Prototype ID

ABC2_55_spg64

Decomposition

SrCoO2

Computed at

2025-01-09 20:16:28

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: agm078554183).

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 agm078554183
data_agm078554183
_cell_length_a     5.67177
_cell_length_b     7.22331
_cell_length_c     6.96455
_cell_angle_alpha  90.00000
_cell_angle_beta   114.36705
_cell_angle_gamma  90.00000
_cell_volume       259.91323
_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 0.16828 0.90987 0.28907 1.00000
  Sr2 Sr 0.83172 0.09013 0.71093 1.00000
  Sr3 Sr 0.33172 0.40987 0.71093 1.00000
  Sr4 Sr 0.66828 0.59013 0.28907 1.00000
  Co1 Co 0.38163 0.87467 0.82547 1.00000
  Co2 Co 0.61837 0.12533 0.17453 1.00000
  Co3 Co 0.11837 0.37467 0.17453 1.00000
  Co4 Co 0.88163 0.62533 0.82547 1.00000
  O1 O 0.65366 0.93125 0.35308 1.00000
  O2 O 0.34634 0.06875 0.64692 1.00000
  O3 O 0.84634 0.43125 0.64692 1.00000
  O4 O 0.15366 0.56875 0.35308 1.00000
  O5 O 0.38609 0.32574 0.08018 1.00000
  O6 O 0.61391 0.67426 0.91982 1.00000
  O7 O 0.11391 0.82574 0.91982 1.00000
  O8 O 0.88609 0.17426 0.08018 1.00000
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