CaCdCo(AsO4)2

Alexandria ALEX

Alex-ID: agm010925908 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaCdCo(AsO4)2

Alex-ID

agm010925908

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

367.01

Å³

Cell a

5.8133

Cell b

7.7737

Cell c

9.3517

α angle

108.78

β angle

107.27

γ angle

98.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaCdCo(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0100

eV/atom

Formation energy

-1.9853

eV/atom

Corrected total energy

-169.6456

Raw total energy

-154.6610

Electronic Structure

Indirect band gap

1.9890

Direct band gap

2.0340

DOS at Fermi level

0.0000

Total magnetisation

6.0275

μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

CaCd2(AsO4)2 CdCo2(AsO4)2 Ca3(AsO4)2

Computed at

2024-10-25 18:44:14.584094

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: agm010925908).

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 agm010925908
data_agm010925908
_cell_length_a     5.81334
_cell_length_b     7.77368
_cell_length_c     9.35174
_cell_angle_alpha  108.78070
_cell_angle_beta   107.26721
_cell_angle_gamma  98.96501
_cell_volume       367.01296
_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 0.77749 0.20485 0.05764 1.00000
  Ca2 Ca 0.22251 0.79515 0.94236 1.00000
  Cd1 Cd 0.68448 0.29819 0.69622 1.00000
  Cd2 Cd 0.31552 0.70181 0.30378 1.00000
  Co1 Co 0.91714 0.69715 0.54681 1.00000
  Co2 Co 0.08286 0.30285 0.45319 1.00000
  As1 As 0.84507 0.83063 0.21802 1.00000
  As2 As 0.15493 0.16937 0.78198 1.00000
  As3 As 0.44873 0.27573 0.29887 1.00000
  As4 As 0.55127 0.72427 0.70113 1.00000
  O1 O 0.00376 0.27480 0.90477 1.00000
  O2 O 0.52728 0.72349 0.14256 1.00000
  O3 O 0.11221 0.93477 0.75169 1.00000
  O4 O 0.78191 0.60244 0.71504 1.00000
  O5 O 0.47272 0.27651 0.85744 1.00000
  O6 O 0.59263 0.81016 0.55824 1.00000
  O7 O 0.40737 0.18984 0.44176 1.00000
  O8 O 0.60961 0.88577 0.88927 1.00000
  O9 O 0.88779 0.06523 0.24831 1.00000
  O10 O 0.39039 0.11423 0.11073 1.00000
  O11 O 0.99624 0.72520 0.09523 1.00000
  O12 O 0.00482 0.79982 0.39350 1.00000
  O13 O 0.99518 0.20018 0.60650 1.00000
  O14 O 0.75267 0.41878 0.36521 1.00000
  O15 O 0.21809 0.39756 0.28496 1.00000
  O16 O 0.24733 0.58122 0.63479 1.00000

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