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Ca4YZr(Cu3O7)2

Alexandria ALEX

Alex-ID: agm010779867 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ca4YZr(Cu3O7)2
Alex-ID
agm010779867
Elements
5
Sites
26
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
322.83
ų
Cell a
3.7211
Å
Cell b
3.7211
Å
Cell c
23.3148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4YZr(Cu3O7)2
Ca
4.00 · 15.4%
Y
1.00 · 3.8%
Zr
1.00 · 3.8%
Cu
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-2.1508
eV/atom
Corrected total energy
-173.3159
eV
Raw total energy
-163.4838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6E14_1_spg115

Decomposition

Ca2ZrO4 CaCu3O4 CaZrO3 Ca(CuO2)2 Y2O3

Computed at

2024-07-11 23:32:50.222397

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: agm010779867).

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 agm010779867
data_agm010779867
_cell_length_a     3.72109
_cell_length_b     3.72109
_cell_length_c     23.31477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.82747
_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 0.00000 0.00000 0.17081 1.00000
  Ca2 Ca 0.00000 0.00000 0.65553 1.00000
  Ca3 Ca 0.00000 0.00000 0.82919 1.00000
  Ca4 Ca 0.00000 0.00000 0.34447 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.08491 1.00000
  Cu2 Cu 0.50000 0.50000 0.57581 1.00000
  Cu3 Cu 0.50000 0.50000 0.91509 1.00000
  Cu4 Cu 0.50000 0.50000 0.42419 1.00000
  Cu5 Cu 0.50000 0.50000 0.74736 1.00000
  Cu6 Cu 0.50000 0.50000 0.25264 1.00000
  O1 O 0.50000 0.50000 0.17034 1.00000
  O2 O 0.50000 0.50000 0.66666 1.00000
  O3 O 0.50000 0.50000 0.82966 1.00000
  O4 O 0.50000 0.50000 0.33334 1.00000
  O5 O 0.50000 0.00000 0.07541 1.00000
  O6 O 0.50000 0.00000 0.56238 1.00000
  O7 O 0.00000 0.50000 0.04099 1.00000
  O8 O 0.00000 0.50000 0.56429 1.00000
  O9 O 0.50000 0.00000 0.95901 1.00000
  O10 O 0.50000 0.00000 0.43571 1.00000
  O11 O 0.00000 0.50000 0.92459 1.00000
  O12 O 0.00000 0.50000 0.43762 1.00000
  O13 O 0.50000 0.00000 0.75185 1.00000
  O14 O 0.00000 0.50000 0.24815 1.00000
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