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CaYCuNiO6

Alexandria ALEX

Alex-ID: agm011670532 · Space group: P1 (#1)

Basic Information

Formula
CaYCuNiO6
Alex-ID
agm011670532
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.94
ų
Cell a
5.3031
Å
Cell b
5.3233
Å
Cell c
5.2736
Å
α angle
61.88
°
β angle
62.06
°
γ angle
62.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYCuNiO6
Ca
1.00 · 10.0%
Y
1.00 · 10.0%
Cu
1.00 · 10.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-2.0113
eV/atom
Corrected total energy
-68.2708
eV
Raw total energy
-61.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1880
eV
DOS at Fermi level
1.3402
Total magnetisation
2.0293
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

YO2 Ca2Cu2O5 CaO8 Ca(CuO2)2 NiO

Computed at

2024-06-24 11:36:57.276266

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: agm011670532).

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 agm011670532
data_agm011670532
_cell_length_a     5.30314
_cell_length_b     5.32327
_cell_length_c     5.27364
_cell_angle_alpha  61.87813
_cell_angle_beta   62.06287
_cell_angle_gamma  62.00690
_cell_volume       109.93896
_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 0.74690 0.25924 0.74543 1.00000
  Y1 Y 0.23841 0.73385 0.26509 1.00000
  Cu1 Cu 0.99994 0.49977 0.00010 1.00000
  Ni1 Ni 0.49720 0.99987 0.50312 1.00000
  O1 O 0.67372 0.33581 0.26360 1.00000
  O2 O 0.78192 0.82953 0.15990 1.00000
  O3 O 0.31493 0.67760 0.70765 1.00000
  O4 O 0.24469 0.15458 0.85685 1.00000
  O5 O 0.17779 0.29405 0.31670 1.00000
  O6 O 0.82462 0.71571 0.68156 1.00000
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