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KSrCuO2

Alexandria ALEX

Alex-ID: agm004993451 · Space group: Pccm (#49)

Basic Information

Formula
KSrCuO2
Alex-ID
agm004993451
Elements
4
Sites
10
Space group
Pccm (#49)
Crystal system
orthorhombic
Volume
221.25
ų
Cell a
5.5493
Å
Cell b
5.6575
Å
Cell c
7.0473
Å
α angle
90.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrCuO2
K
2.00 · 20.0%
Sr
2.00 · 20.0%
Cu
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-1.8455
eV/atom
Corrected total energy
-52.1915
eV
Raw total energy
-49.3823
eV

Electronic Structure

Indirect band gap
1.5339
eV
Direct band gap
1.5339
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1092
μB

Additional Information

Prototype ID

ABCD2_1611_spg49

Decomposition

KCuO SrO

Computed at

2022-07-04 21:17:27.195235

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: agm004993451).

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 agm004993451
data_agm004993451
_cell_length_a     5.54934
_cell_length_b     5.65747
_cell_length_c     7.04727
_cell_angle_alpha  90.04954
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.25050
_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
  K1 K 0.00098 0.50000 0.75000 1.00000
  K2 K 0.99902 0.50000 0.25000 1.00000
  Sr1 Sr 0.49977 0.00000 0.25000 1.00000
  Sr2 Sr 0.50023 0.00000 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73964 0.80445 0.99998 1.00000
  O2 O 0.73964 0.19555 0.50002 1.00000
  O3 O 0.26036 0.80445 0.49998 1.00000
  O4 O 0.26036 0.19555 0.00002 1.00000
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