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BaCo(AsO3)2

Alexandria ALEX

Alex-ID: agm004973409 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
BaCo(AsO3)2
Alex-ID
agm004973409
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
157.79
ų
Cell a
5.5835
Å
Cell b
5.5835
Å
Cell c
6.6744
Å
α angle
65.27
°
β angle
65.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo(AsO3)2
Ba
1.00 · 10.0%
Co
1.00 · 10.0%
As
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3216
eV/atom
Formation energy
-1.7500
eV/atom
Corrected total energy
-65.5950
eV
Raw total energy
-59.5073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
3.6289
Total magnetisation
1.4887
μB

Additional Information

Prototype ID

ABC2D6_605_spg166

Decomposition

Ba3(AsO4)2 BaCo2(AsO4)2 CoAs Ba2As6O11

Computed at

2022-07-29 12:45:03.349865

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: agm004973409).

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 agm004973409
data_agm004973409
_cell_length_a     5.58347
_cell_length_b     5.58347
_cell_length_c     6.67444
_cell_angle_alpha  65.27444
_cell_angle_beta   65.27444
_cell_angle_gamma  60.00000
_cell_volume       157.78837
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74121 0.74121 0.77638 1.00000
  As2 As 0.25879 0.25879 0.22362 1.00000
  O1 O 0.09304 0.49572 0.70024 1.00000
  O2 O 0.71100 0.09304 0.70024 1.00000
  O3 O 0.50428 0.28900 0.29976 1.00000
  O4 O 0.90696 0.50428 0.29976 1.00000
  O5 O 0.28900 0.90696 0.29976 1.00000
  O6 O 0.49572 0.71100 0.70024 1.00000
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