Co3(AsO4)2

Alexandria ALEX

Alex-ID: agm008802129 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Co3(AsO4)2

Alex-ID

agm008802129

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

360.05

Å³

Cell a

8.5587

Cell b

5.3462

Cell c

9.0331

α angle

60.59

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co3(AsO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5957

eV/atom

Corrected total energy

-182.1609

Raw total energy

-159.6803

Electronic Structure

Indirect band gap

1.9958

Direct band gap

2.1214

DOS at Fermi level

0.0000

Total magnetisation

18.0456

μB

Additional Information

Prototype ID

A2B3C8_2_spg14

Decomposition

Co3(AsO4)2

Computed at

2024-09-13 12:50:20.830385

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: agm008802129).

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 agm008802129
data_agm008802129
_cell_length_a     8.55869
_cell_length_b     5.34623
_cell_length_c     9.03308
_cell_angle_alpha  60.58694
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.04759
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.64072 0.50743 0.89272 1.00000
  Co4 Co 0.85928 0.50743 0.39272 1.00000
  Co5 Co 0.35928 0.49257 0.10728 1.00000
  Co6 Co 0.14072 0.49257 0.60728 1.00000
  As1 As 0.69429 0.14663 0.30502 1.00000
  As2 As 0.80571 0.14663 0.80502 1.00000
  As3 As 0.30571 0.85337 0.69498 1.00000
  As4 As 0.19429 0.85337 0.19498 1.00000
  O1 O 0.87377 0.32269 0.24329 1.00000
  O2 O 0.62623 0.32269 0.74329 1.00000
  O3 O 0.12623 0.67731 0.75671 1.00000
  O4 O 0.37377 0.67731 0.25671 1.00000
  O5 O 0.56588 0.29570 0.13600 1.00000
  O6 O 0.93412 0.29570 0.63600 1.00000
  O7 O 0.43412 0.70430 0.86400 1.00000
  O8 O 0.06588 0.70430 0.36400 1.00000
  O9 O 0.69515 0.78048 0.38400 1.00000
  O10 O 0.80485 0.78048 0.88400 1.00000
  O11 O 0.30485 0.21952 0.61600 1.00000
  O12 O 0.19515 0.21952 0.11600 1.00000
  O13 O 0.64584 0.22332 0.46333 1.00000
  O14 O 0.85416 0.22332 0.96333 1.00000
  O15 O 0.35416 0.77668 0.53667 1.00000
  O16 O 0.14584 0.77668 0.03667 1.00000

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