Cd3Co3(AsO4)4

Alexandria ALEX

Alex-ID: agm016532287 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cd3Co3(AsO4)4

Alex-ID

agm016532287

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

402.81

Å³

Cell a

5.3934

Cell b

8.1975

Cell c

9.1433

α angle

90.83

β angle

90.24

γ angle

94.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd3Co3(AsO4)4

3.00 · 11.5%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0047

eV/atom

Formation energy

-1.6329

eV/atom

Corrected total energy

-164.5271

Raw total energy

-147.6685

Electronic Structure

Indirect band gap

1.6651

Direct band gap

1.7539

DOS at Fermi level

0.0000

Total magnetisation

9.0318

μB

Additional Information

Prototype ID

A3B3C4D16_8_spg1

Decomposition

CdCo2(AsO4)2 Cd3(AsO4)2

Computed at

2024-09-05 17:14:25.780287

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: agm016532287).

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 agm016532287
data_agm016532287
_cell_length_a     5.39337
_cell_length_b     8.19747
_cell_length_c     9.14328
_cell_angle_alpha  90.83281
_cell_angle_beta   90.23773
_cell_angle_gamma  94.73520
_cell_volume       402.81422
_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 0.99525 0.49937 0.49994 1.00000
  Cd2 Cd 0.49600 0.00243 0.00299 1.00000
  Cd3 Cd 0.41101 0.88738 0.63381 1.00000
  Co1 Co 0.91323 0.38948 0.86371 1.00000
  Co2 Co 0.59719 0.11374 0.35854 1.00000
  Co3 Co 0.09328 0.60323 0.13696 1.00000
  As1 As 0.46738 0.30412 0.69748 1.00000
  As2 As 0.95612 0.79029 0.81166 1.00000
  As3 As 0.54091 0.70264 0.29281 1.00000
  As4 As 0.03930 0.20401 0.19831 1.00000
  O1 O 0.46789 0.15100 0.56505 1.00000
  O2 O 0.97167 0.62609 0.92848 1.00000
  O3 O 0.55424 0.87291 0.40844 1.00000
  O4 O 0.04019 0.36322 0.07482 1.00000
  O5 O 0.67961 0.46641 0.66254 1.00000
  O6 O 0.16235 0.95480 0.85451 1.00000
  O7 O 0.32320 0.54981 0.34534 1.00000
  O8 O 0.82383 0.04414 0.15654 1.00000
  O9 O 0.59159 0.24039 0.86163 1.00000
  O10 O 0.04551 0.73873 0.63598 1.00000
  O11 O 0.41414 0.75025 0.12555 1.00000
  O12 O 0.92011 0.26050 0.36655 1.00000
  O13 O 0.16862 0.36305 0.70749 1.00000
  O14 O 0.65841 0.84718 0.81741 1.00000
  O15 O 0.83318 0.63316 0.28868 1.00000
  O16 O 0.33578 0.14171 0.20480 1.00000

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