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Sr(Cu2O)4

Alexandria ALEX

Alex-ID: agm097447995 · Space group: P1 (#1)

Basic Information

Formula
Sr(Cu2O)4
Alex-ID
agm097447995
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.37
ų
Cell a
3.6435
Å
Cell b
7.7503
Å
Cell c
7.5940
Å
α angle
65.17
°
β angle
92.94
°
γ angle
91.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Cu2O)4
Sr
1.00 · 7.7%
Cu
8.00 · 61.5%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-0.7570
eV/atom
Corrected total energy
-64.6424
eV
Raw total energy
-61.8332
eV

Electronic Structure

Indirect band gap
0.3043
eV
Direct band gap
0.5545
eV
DOS at Fermi level
0.7450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2029_spg1

Decomposition

SrCuO2 CuO Cu

Computed at

2025-06-17 18:18:33

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: agm097447995).

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 agm097447995
data_agm097447995
_cell_length_a     3.64354
_cell_length_b     7.75027
_cell_length_c     7.59400
_cell_angle_alpha  65.17416
_cell_angle_beta   92.93566
_cell_angle_gamma  91.36489
_cell_volume       194.36948
_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 0.68691 0.06946 0.10726 1.00000
  Cu1 Cu 0.16093 0.46329 0.04266 1.00000
  Cu2 Cu 0.14255 0.66164 0.25882 1.00000
  Cu3 Cu 0.64324 0.63949 0.78897 1.00000
  Cu4 Cu 0.63038 0.97539 0.56473 1.00000
  Cu5 Cu 0.11648 0.77072 0.53944 1.00000
  Cu6 Cu 0.15423 0.24516 0.42702 1.00000
  Cu7 Cu 0.64154 0.52254 0.52715 1.00000
  Cu8 Cu 0.13522 0.84603 0.82577 1.00000
  O1 O 0.17284 0.89247 0.04838 1.00000
  O2 O 0.65493 0.41161 0.02457 1.00000
  O3 O 0.13258 0.44437 0.50060 1.00000
  O4 O 0.22819 0.05784 0.34463 1.00000
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