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Sr(Cu3O2)2

Alexandria ALEX

Alex-ID: agm003661339 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Cu3O2)2
Alex-ID
agm003661339
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
160.65
ų
Cell a
5.9435
Å
Cell b
5.9435
Å
Cell c
5.9435
Å
α angle
104.30
°
β angle
112.12
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Cu3O2)2
Sr
1.00 · 9.1%
Cu
6.00 · 54.5%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3763
eV/atom
Formation energy
-0.7053
eV/atom
Corrected total energy
-54.2398
eV
Raw total energy
-51.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
1.9956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_190_spg121

Decomposition

SrCuO2 CuO Cu

Computed at

2022-04-08 12:53:40.503552

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: agm003661339).

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 agm003661339
data_agm003661339
_cell_length_a     5.94352
_cell_length_b     5.94352
_cell_length_c     5.94352
_cell_angle_alpha  104.29589
_cell_angle_beta   112.11923
_cell_angle_gamma  112.11923
_cell_volume       160.64829
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.98811 0.49475 1.00000
  Cu2 Cu 0.00000 0.49475 0.98811 1.00000
  Cu3 Cu 0.50664 0.01189 0.01189 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.49336 0.50525 0.50525 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.24998 0.73223 1.00000
  O2 O 0.51775 0.26777 0.26777 1.00000
  O3 O 0.00000 0.73223 0.24998 1.00000
  O4 O 0.48225 0.75002 0.75002 1.00000
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