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CaDy2CuO5

Alexandria ALEX

Alex-ID: agm005145107 · Space group: I4/mcm (#140)

Basic Information

Formula
CaDy2CuO5
Alex-ID
agm005145107
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
232.75
ų
Cell a
6.4240
Å
Cell b
6.4240
Å
Cell c
7.2417
Å
α angle
116.33
°
β angle
116.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy2CuO5
Ca
2.00 · 11.1%
Dy
4.00 · 22.2%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
-2.9680
eV/atom
Corrected total energy
-133.7447
eV
Raw total energy
-126.7218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
10.8936
Total magnetisation
2.0280
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

CaCu3O4 CaO Dy2O3

Computed at

2023-01-17 08:49:09.598117

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: agm005145107).

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 agm005145107
data_agm005145107
_cell_length_a     6.42405
_cell_length_b     6.42405
_cell_length_c     7.24169
_cell_angle_alpha  116.33036
_cell_angle_beta   116.33036
_cell_angle_gamma  90.00000
_cell_volume       232.74747
_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 0.25000 0.25000 0.50000 1.00000
  Ca2 Ca 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.17119 0.32881 0.00000 1.00000
  Dy2 Dy 0.67119 0.17119 1.00000 1.00000
  Dy3 Dy 0.32881 0.82881 0.00000 1.00000
  Dy4 Dy 0.82881 0.67119 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98010 0.48010 0.25847 1.00000
  O2 O 0.72163 0.22163 0.74153 1.00000
  O3 O 0.01990 0.51990 0.74153 1.00000
  O4 O 0.22163 0.01990 0.74153 1.00000
  O5 O 0.51990 0.72163 0.74153 1.00000
  O6 O 0.77837 0.98010 0.25847 1.00000
  O7 O 0.48010 0.27837 0.25847 1.00000
  O8 O 0.27837 0.77837 0.25847 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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