Navigation

HEAS Data Platform · Materials Science Database

SrCuO2

Alexandria ALEX

Alex-ID: agm005271091 · Space group: Pmmm (#47)

Basic Information

Formula
SrCuO2
Alex-ID
agm005271091
Elements
3
Sites
4
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
128.72
ų
Cell a
5.2516
Å
Cell b
7.4969
Å
Cell c
3.7935
Å
α angle
120.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCuO2
Sr
1.00 · 25.0%
Cu
1.00 · 25.0%
O
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3861
eV/atom
Formation energy
-1.6760
eV/atom
Corrected total energy
-22.4699
eV
Raw total energy
-21.0654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.6508
Total magnetisation
1.0051
μB

Additional Information

Prototype ID

ABC2_8575_spg47

Decomposition

SrCuO2

Computed at

2023-04-14 09:48:40.473051

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: agm005271091).

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 agm005271091
data_agm005271091
_cell_length_a     5.25162
_cell_length_b     7.49689
_cell_length_c     3.79353
_cell_angle_alpha  120.47522
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.72064
_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 0.50000 0.12647 0.43614 1.00000
  Cu1 Cu 0.50000 0.62649 0.43599 1.00000
  O1 O 0.50000 0.35689 0.16707 1.00000
  O2 O 0.50000 0.89607 0.70520 1.00000
Get direct link