SrCdCo(AsO4)2

Alexandria ALEX

Alex-ID: agm010914845 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCdCo(AsO4)2

Alex-ID

agm010914845

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

404.93

Å³

Cell a

6.1237

Cell b

7.1571

Cell c

9.9551

α angle

107.52

β angle

102.86

γ angle

83.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCdCo(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.4550

eV/atom

Formation energy

-1.5526

eV/atom

Corrected total energy

-157.7717

Raw total energy

-142.7871

Electronic Structure

Indirect band gap

1.8547

Direct band gap

1.9461

DOS at Fermi level

0.0000

Total magnetisation

5.9488

μB

Additional Information

Prototype ID

ABCD2E8_96_spg2

Decomposition

SrCo2(AsO4)2 SrCd2(AsO4)2

Computed at

2024-09-24 01:24:52.686550

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: agm010914845).

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 agm010914845
data_agm010914845
_cell_length_a     6.12367
_cell_length_b     7.15707
_cell_length_c     9.95509
_cell_angle_alpha  107.52450
_cell_angle_beta   102.85747
_cell_angle_gamma  83.01868
_cell_volume       404.92717
_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
  Sr1 Sr 0.27738 0.82784 0.01875 1.00000
  Sr2 Sr 0.72262 0.17216 0.98125 1.00000
  Cd1 Cd 0.34120 0.62322 0.64098 1.00000
  Cd2 Cd 0.65880 0.37678 0.35902 1.00000
  Co1 Co 0.91524 0.45978 0.76258 1.00000
  Co2 Co 0.08476 0.54022 0.23742 1.00000
  As1 As 0.22373 0.18043 0.36632 1.00000
  As2 As 0.77627 0.81957 0.63368 1.00000
  As3 As 0.22552 0.09546 0.70860 1.00000
  As4 As 0.77448 0.90454 0.29140 1.00000
  O1 O 0.90672 0.85517 0.83870 1.00000
  O2 O 0.74797 0.49973 0.19572 1.00000
  O3 O 0.96559 0.18856 0.77027 1.00000
  O4 O 0.39660 0.32497 0.82575 1.00000
  O5 O 0.25203 0.50027 0.80428 1.00000
  O6 O 0.14545 0.29511 0.09824 1.00000
  O7 O 0.85455 0.70489 0.90176 1.00000
  O8 O 0.37892 0.95124 0.82206 1.00000
  O9 O 0.03441 0.81144 0.22973 1.00000
  O10 O 0.62108 0.04876 0.17794 1.00000
  O11 O 0.09328 0.14483 0.16130 1.00000
  O12 O 0.97995 0.23542 0.43478 1.00000
  O13 O 0.02005 0.76458 0.56522 1.00000
  O14 O 0.30060 0.43379 0.38975 1.00000
  O15 O 0.60340 0.67503 0.17425 1.00000
  O16 O 0.69940 0.56621 0.61025 1.00000

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