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Na2Co(AsO3)4

Alexandria ALEX

Alex-ID: agm020107336 · Space group: P-1 (#2)

Basic Information

Formula
Na2Co(AsO3)4
Alex-ID
agm020107336
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.01
ų
Cell a
5.4440
Å
Cell b
7.3564
Å
Cell c
7.4461
Å
α angle
109.93
°
β angle
107.89
°
γ angle
87.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Co(AsO3)4
Na
2.00 · 10.5%
Co
1.00 · 5.3%
As
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-1.6925
eV/atom
Corrected total energy
-120.0156
eV
Raw total energy
-109.7141
eV

Electronic Structure

Indirect band gap
1.4397
eV
Direct band gap
1.6216
eV
DOS at Fermi level
-0.0002
Total magnetisation
1.0393
μB

Additional Information

Prototype ID

AB2C4D12_3_spg2

Decomposition

NaAsO3 Co(AsO3)2

Computed at

2024-12-28 10:49:50

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: agm020107336).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020107336
data_agm020107336
_cell_length_a     5.44403
_cell_length_b     7.35643
_cell_length_c     7.44608
_cell_angle_alpha  109.92812
_cell_angle_beta   107.89006
_cell_angle_gamma  87.93458
_cell_volume       266.00661
_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
  Na1 Na 0.10298 0.53703 0.77351 1.00000
  Na2 Na 0.89702 0.46297 0.22649 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  As1 As 0.40994 0.12556 0.80104 1.00000
  As2 As 0.44290 0.29643 0.45305 1.00000
  As3 As 0.55710 0.70357 0.54695 1.00000
  As4 As 0.59006 0.87444 0.19896 1.00000
  O1 O 0.14163 0.19091 0.86562 1.00000
  O2 O 0.35408 0.91288 0.59043 1.00000
  O3 O 0.31484 0.84792 0.00316 1.00000
  O4 O 0.45961 0.31169 0.70344 1.00000
  O5 O 0.84088 0.79323 0.73069 1.00000
  O6 O 0.29472 0.55233 0.52322 1.00000
  O7 O 0.70528 0.44767 0.47678 1.00000
  O8 O 0.15912 0.20677 0.26931 1.00000
  O9 O 0.54039 0.68831 0.29656 1.00000
  O10 O 0.68516 0.15208 0.99684 1.00000
  O11 O 0.64592 0.08712 0.40957 1.00000
  O12 O 0.85837 0.80909 0.13438 1.00000
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