Ba2FeCo2B2(As2O9)2

Alexandria ALEX

Alex-ID: agm010243711 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2FeCo2B2(As2O9)2

Alex-ID

agm010243711

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

392.76

Å³

Cell a

5.5439

Cell b

8.4159

Cell c

8.5211

α angle

89.75

β angle

87.59

γ angle

81.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2FeCo2B2(As2O9)2

2.00 · 6.9%

1.00 · 3.4%

2.00 · 6.9%

4.00 · 13.8%

18.00 · 62.1%

Energy & Stability

Energy above hull

0.0312

eV/atom

Formation energy

-2.1740

eV/atom

Corrected total energy

-210.8012

Raw total energy

-191.6789

Electronic Structure

Indirect band gap

2.5104

Direct band gap

2.5173

DOS at Fermi level

0.0000

Total magnetisation

-1.9400

μB

Additional Information

Prototype ID

AB2C2D2E4F18_0_spg2

Decomposition

Ba(AsO3)2 BaCo2(AsO4)2 BaFe3(AsO4)3 BaB8O13 As2O3

Computed at

2025-01-30 07:10:10

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: agm010243711).

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 agm010243711
data_agm010243711
_cell_length_a     5.54387
_cell_length_b     8.41586
_cell_length_c     8.52114
_cell_angle_alpha  89.75137
_cell_angle_beta   87.58673
_cell_angle_gamma  81.40950
_cell_volume       392.75634
_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 0.72134 0.12002 0.31626 1.00000
  Ba2 Ba 0.27866 0.87998 0.68374 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.25546 0.79327 0.21016 1.00000
  Co2 Co 0.74454 0.20673 0.78984 1.00000
  B1 B 0.11314 0.45155 0.25344 1.00000
  B2 B 0.88686 0.54845 0.74656 1.00000
  As1 As 0.20153 0.30170 0.56398 1.00000
  As2 As 0.79847 0.69830 0.43602 1.00000
  As3 As 0.22895 0.17997 0.05097 1.00000
  As4 As 0.77105 0.82003 0.94903 1.00000
  O1 O 0.46762 0.18989 0.61656 1.00000
  O2 O 0.53238 0.81011 0.38344 1.00000
  O3 O 0.02639 0.81487 0.42773 1.00000
  O4 O 0.97361 0.18513 0.57227 1.00000
  O5 O 0.12762 0.48064 0.66714 1.00000
  O6 O 0.87238 0.51936 0.33286 1.00000
  O7 O 0.27829 0.35517 0.37172 1.00000
  O8 O 0.72171 0.64483 0.62828 1.00000
  O9 O 0.09775 0.12533 0.88815 1.00000
  O10 O 0.90225 0.87467 0.11185 1.00000
  O11 O 0.50181 0.25406 0.01220 1.00000
  O12 O 0.49819 0.74594 0.98780 1.00000
  O13 O 0.29006 0.03557 0.19227 1.00000
  O14 O 0.70994 0.96443 0.80773 1.00000
  O15 O 0.02163 0.33164 0.14558 1.00000
  O16 O 0.97837 0.66836 0.85442 1.00000
  O17 O 0.25046 0.55879 0.17545 1.00000
  O18 O 0.74954 0.44121 0.82455 1.00000

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