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Zr4Zn2CoCuO12

Alexandria ALEX

Alex-ID: agm010534697 · Space group: P1 (#1)

Basic Information

Formula
Zr4Zn2CoCuO12
Alex-ID
agm010534697
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.27
ų
Cell a
5.4659
Å
Cell b
5.5268
Å
Cell c
9.4481
Å
α angle
104.74
°
β angle
86.29
°
γ angle
116.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Zn2CoCuO12
Zr
4.00 · 20.0%
Zn
2.00 · 10.0%
Co
1.00 · 5.0%
Cu
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-2.7298
eV/atom
Corrected total energy
-162.1278
eV
Raw total energy
-151.8263
eV

Electronic Structure

Indirect band gap
0.7121
eV
Direct band gap
0.8833
eV
DOS at Fermi level
-0.1705
Total magnetisation
3.9653
μB

Additional Information

Prototype ID

ABC2D4E12_57_spg1

Decomposition

CoCuO2 ZnO ZrO2

Computed at

2024-05-30 17:50:09.524145

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: agm010534697).

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 agm010534697
data_agm010534697
_cell_length_a     5.46592
_cell_length_b     5.52678
_cell_length_c     9.44814
_cell_angle_alpha  104.74228
_cell_angle_beta   86.28815
_cell_angle_gamma  116.66244
_cell_volume       246.26777
_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
  Zr1 Zr 0.27385 0.55587 0.42510 1.00000
  Zr2 Zr 0.79643 0.56590 0.92762 1.00000
  Zr3 Zr 0.22559 0.44162 0.07417 1.00000
  Zr4 Zr 0.69764 0.42786 0.57419 1.00000
  Zn1 Zn 0.43695 0.91077 0.80295 1.00000
  Zn2 Zn 0.93542 0.89931 0.30202 1.00000
  Co1 Co 0.55640 0.09122 0.19108 1.00000
  Cu1 Cu 0.01769 0.05108 0.67366 1.00000
  O1 O 0.78431 0.25088 0.72320 1.00000
  O2 O 0.27530 0.24943 0.22769 1.00000
  O3 O 0.28539 0.27745 0.55145 1.00000
  O4 O 0.81319 0.28942 0.04842 1.00000
  O5 O 0.37025 0.26400 0.89629 1.00000
  O6 O 0.83365 0.24998 0.38672 1.00000
  O7 O 0.73039 0.76004 0.77259 1.00000
  O8 O 0.23219 0.75936 0.27762 1.00000
  O9 O 0.21337 0.72975 0.95955 1.00000
  O10 O 0.68852 0.70721 0.45203 1.00000
  O11 O 0.15977 0.75926 0.61683 1.00000
  O12 O 0.67371 0.75962 0.11683 1.00000
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