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Sr2Be(CoO3)2

Alexandria ALEX

Alex-ID: agm004572243 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Be(CoO3)2
Alex-ID
agm004572243
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.79
ų
Cell a
5.6501
Å
Cell b
5.6501
Å
Cell c
6.0781
Å
α angle
62.30
°
β angle
62.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Be(CoO3)2
Sr
2.00 · 18.2%
Be
1.00 · 9.1%
Co
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3127
eV/atom
Formation energy
-2.0365
eV/atom
Corrected total energy
-73.5031
eV
Raw total energy
-65.5414
eV

Electronic Structure

Indirect band gap
0.8617
eV
Direct band gap
0.9491
eV
DOS at Fermi level
-0.0601
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Sr5(CoO3)4 Sr2Co2O5 Co3O4 SrBe3O4

Computed at

2022-06-23 07:14:19.669811

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: agm004572243).

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 agm004572243
data_agm004572243
_cell_length_a     5.65009
_cell_length_b     5.65009
_cell_length_c     6.07814
_cell_angle_alpha  62.30354
_cell_angle_beta   62.30354
_cell_angle_gamma  60.00000
_cell_volume       141.78842
_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 0.78543 0.78543 0.64372 1.00000
  Sr2 Sr 0.21457 0.21457 0.35628 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.41401 0.41401 0.75798 1.00000
  Co2 Co 0.58599 0.58599 0.24202 1.00000
  O1 O 0.77047 0.77047 0.22902 1.00000
  O2 O 0.23004 0.77047 0.22902 1.00000
  O3 O 0.77047 0.23004 0.22902 1.00000
  O4 O 0.22953 0.76996 0.77098 1.00000
  O5 O 0.76996 0.22953 0.77098 1.00000
  O6 O 0.22953 0.22953 0.77098 1.00000
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