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Ca(CuO2)2

Alexandria ALEX

Alex-ID: agm005241971 · Space group: C2/m (#12)

Basic Information

Formula
Ca(CuO2)2
Alex-ID
agm005241971
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.03
ų
Cell a
7.3593
Å
Cell b
7.3593
Å
Cell c
8.7504
Å
α angle
62.79
°
β angle
62.79
°
γ angle
23.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CuO2)2
Ca
2.00 · 14.3%
Cu
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2606
eV/atom
Formation energy
-1.4268
eV/atom
Corrected total energy
-80.2845
eV
Raw total energy
-74.6662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.6312
Total magnetisation
2.8163
μB

Additional Information

Prototype ID

AB2C4_762_spg8

Decomposition

Ca(CuO2)2

Computed at

2023-05-06 19:19:50.125662

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: agm005241971).

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 agm005241971
data_agm005241971
_cell_length_a     7.35926
_cell_length_b     7.35926
_cell_length_c     8.75035
_cell_angle_alpha  62.78559
_cell_angle_beta   62.78559
_cell_angle_gamma  23.34018
_cell_volume       166.02816
_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
  Ca1 Ca 0.38891 0.38891 0.16407 1.00000
  Ca2 Ca 0.61109 0.61109 0.83593 1.00000
  Cu1 Cu 0.58598 0.58598 0.21158 1.00000
  Cu2 Cu 0.16520 0.16520 0.47590 1.00000
  Cu3 Cu 0.83480 0.83480 0.52410 1.00000
  Cu4 Cu 0.41402 0.41402 0.78842 1.00000
  O1 O 0.85942 0.85942 0.72139 1.00000
  O2 O 0.42637 0.42637 0.39932 1.00000
  O3 O 0.57363 0.57363 0.60068 1.00000
  O4 O 0.14058 0.14058 0.27861 1.00000
  O5 O 0.05614 0.05614 0.08564 1.00000
  O6 O 0.77555 0.77555 0.35648 1.00000
  O7 O 0.94386 0.94386 0.91436 1.00000
  O8 O 0.22445 0.22445 0.64352 1.00000
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