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SrCuO2

Alexandria ALEX

Alex-ID: agm010953385 · Space group: P4/mmm (#123)

Basic Information

Formula
SrCuO2
Alex-ID
agm010953385
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.45
ų
Cell a
3.8306
Å
Cell b
3.8306
Å
Cell c
12.0929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCuO2
Sr
3.00 · 25.0%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-2.0028
eV/atom
Corrected total energy
-71.3316
eV
Raw total energy
-67.1179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9044
Total magnetisation
0.4218
μB

Additional Information

Prototype ID

ABC2_11080_spg123

Decomposition

SrCuO2

Computed at

2024-08-25 00:01:58.222306

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: agm010953385).

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 agm010953385
data_agm010953385
_cell_length_a     3.83065
_cell_length_b     3.83065
_cell_length_c     12.09293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.44995
_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 0.50000 0.79795 1.00000
  Sr2 Sr 0.50000 0.50000 0.20205 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.65559 1.00000
  Cu2 Cu 0.00000 0.00000 0.34441 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.85228 1.00000
  O2 O 0.00000 0.00000 0.14772 1.00000
  O3 O 0.50000 0.00000 0.64548 1.00000
  O4 O 0.00000 0.50000 0.64548 1.00000
  O5 O 0.50000 0.00000 0.35452 1.00000
  O6 O 0.00000 0.50000 0.35452 1.00000
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