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Ba2CoAs2(H2O5)2

Alexandria ALEX

Alex-ID: agm006306972 · Space group: P-1 (#2)

Basic Information

Formula
Ba2CoAs2(H2O5)2
Alex-ID
agm006306972
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.88
ų
Cell a
7.3517
Å
Cell b
6.7999
Å
Cell c
8.0563
Å
α angle
126.12
°
β angle
84.63
°
γ angle
93.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CoAs2(H2O5)2
Ba
2.00 · 10.5%
Co
1.00 · 5.3%
As
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.3425
eV/atom
Formation energy
-1.6995
eV/atom
Corrected total energy
-115.0997
eV
Raw total energy
-106.2028
eV

Electronic Structure

Indirect band gap
2.3125
eV
Direct band gap
2.3739
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_133_spg2

Decomposition

BaAsHO4 Ba5As3HO13 BaCo2(AsO4)2 H2O

Computed at

2024-05-27 16:23:50.514183

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: agm006306972).

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 agm006306972
data_agm006306972
_cell_length_a     7.35169
_cell_length_b     6.79991
_cell_length_c     8.05631
_cell_angle_alpha  126.11989
_cell_angle_beta   84.63076
_cell_angle_gamma  93.70049
_cell_volume       323.87942
_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 0.24024 0.46614 0.64916 1.00000
  Ba2 Ba 0.75976 0.53386 0.35084 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  As1 As 0.83797 0.78091 0.99641 1.00000
  As2 As 0.16203 0.21909 0.00359 1.00000
  H1 H 0.22618 0.65173 0.37073 1.00000
  H2 H 0.77382 0.34827 0.62927 1.00000
  H3 H 0.83696 0.10234 0.41008 1.00000
  H4 H 0.16304 0.89766 0.58992 1.00000
  O1 O 0.39208 0.39464 0.15000 1.00000
  O2 O 0.60792 0.60536 0.85000 1.00000
  O3 O 0.76524 0.06119 0.05635 1.00000
  O4 O 0.23476 0.93881 0.94365 1.00000
  O5 O 0.12931 0.71954 0.48354 1.00000
  O6 O 0.87069 0.28046 0.51646 1.00000
  O7 O 0.57915 0.69376 0.72177 1.00000
  O8 O 0.42085 0.30624 0.27823 1.00000
  O9 O 0.21070 0.18331 0.77200 1.00000
  O10 O 0.78930 0.81669 0.22800 1.00000
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