CaV2Zn(CuO4)2

Alexandria ALEX

Alex-ID: agm010594033 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CaV2Zn(CuO4)2

Alex-ID

agm010594033

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

359.52

Å³

Cell a

5.7940

Cell b

5.7940

Cell c

12.6385

α angle

86.76

β angle

86.76

γ angle

58.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaV2Zn(CuO4)2

2.00 · 7.1%

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0669

eV/atom

Formation energy

-2.0618

eV/atom

Corrected total energy

-196.7369

Raw total energy

-178.7723

Electronic Structure

Indirect band gap

1.5003

Direct band gap

1.6157

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D2E8_6_spg2

Decomposition

Ca2V2O7 V3Zn2O8 ZnO Cu CuO

Computed at

2024-06-01 01:24:17.642990

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: agm010594033).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010594033
data_agm010594033
_cell_length_a     5.79400
_cell_length_b     5.79400
_cell_length_c     12.63845
_cell_angle_alpha  86.75901
_cell_angle_beta   86.75901
_cell_angle_gamma  58.11770
_cell_volume       359.51562
_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 0.11498 0.88502 0.25000 1.00000
  Ca2 Ca 0.88502 0.11498 0.75000 1.00000
  V1 V 0.60843 0.75047 0.63132 1.00000
  V2 V 0.24953 0.39157 0.86868 1.00000
  V3 V 0.39157 0.24953 0.36868 1.00000
  V4 V 0.75047 0.60843 0.13132 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.40731 0.31295 0.09833 1.00000
  Cu2 Cu 0.68705 0.59269 0.40167 1.00000
  Cu3 Cu 0.59269 0.68705 0.90167 1.00000
  Cu4 Cu 0.31295 0.40731 0.59833 1.00000
  O1 O 0.47792 0.74582 0.04441 1.00000
  O2 O 0.25418 0.52208 0.45559 1.00000
  O3 O 0.52208 0.25418 0.95559 1.00000
  O4 O 0.74582 0.47792 0.54441 1.00000
  O5 O 0.32264 0.39304 0.24118 1.00000
  O6 O 0.60696 0.67736 0.25882 1.00000
  O7 O 0.67736 0.60696 0.75882 1.00000
  O8 O 0.39304 0.32264 0.74118 1.00000
  O9 O 0.22028 0.07236 0.39038 1.00000
  O10 O 0.92764 0.77972 0.10962 1.00000
  O11 O 0.77972 0.92764 0.60962 1.00000
  O12 O 0.07236 0.22028 0.89038 1.00000
  O13 O 0.74815 0.04091 0.37895 1.00000
  O14 O 0.95909 0.25185 0.12105 1.00000
  O15 O 0.25185 0.95909 0.62105 1.00000
  O16 O 0.04091 0.74815 0.87895 1.00000

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