CdCu2(SO4)2

Alexandria ALEX

Alex-ID: agm005280065 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CdCu2(SO4)2

Alex-ID

agm005280065

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

404.72

Å³

Cell a

8.4588

Cell b

6.1536

Cell c

10.0378

α angle

50.77

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CdCu2(SO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.3110

eV/atom

Formation energy

-1.3348

eV/atom

Corrected total energy

-149.0324

Raw total energy

-135.1419

Electronic Structure

Indirect band gap

0.6788

Direct band gap

0.6788

DOS at Fermi level

-0.6836

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D8_242_spg14

Decomposition

CdSO4 CuSO4 Cu

Computed at

2023-05-11 02:00:22.416297

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: agm005280065).

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 agm005280065
data_agm005280065
_cell_length_a     8.45884
_cell_length_b     6.15364
_cell_length_c     10.03780
_cell_angle_alpha  50.76867
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.72303
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.84917 0.55724 0.52277 1.00000
  Cu2 Cu 0.15083 0.44276 0.47723 1.00000
  Cu3 Cu 0.34917 0.44276 0.97723 1.00000
  Cu4 Cu 0.65083 0.55724 0.02277 1.00000
  S1 S 0.17180 0.82675 0.63908 1.00000
  S2 S 0.82820 0.17325 0.36092 1.00000
  S3 S 0.67180 0.17325 0.86092 1.00000
  S4 S 0.32820 0.82675 0.13908 1.00000
  O1 O 0.48680 0.73669 0.87291 1.00000
  O2 O 0.51320 0.26331 0.12709 1.00000
  O3 O 0.98680 0.26331 0.62709 1.00000
  O4 O 0.01320 0.73669 0.37291 1.00000
  O5 O 0.79819 0.29423 0.90776 1.00000
  O6 O 0.20181 0.70577 0.09224 1.00000
  O7 O 0.29819 0.70577 0.59224 1.00000
  O8 O 0.70181 0.29423 0.40776 1.00000
  O9 O 0.66889 0.36209 0.66463 1.00000
  O10 O 0.33111 0.63791 0.33537 1.00000
  O11 O 0.16889 0.63791 0.83537 1.00000
  O12 O 0.83111 0.36209 0.16463 1.00000
  O13 O 0.76585 0.89216 0.92838 1.00000
  O14 O 0.23415 0.10784 0.07162 1.00000
  O15 O 0.26585 0.10784 0.57162 1.00000
  O16 O 0.73415 0.89216 0.42838 1.00000

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