Cs2CoB12(H2O3)10

Alexandria ALEX

Alex-ID: agm006285459 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2CoB12(H2O3)10

Alex-ID

agm006285459

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

662.81

Å³

Cell a

7.8067

Cell b

8.0389

Cell c

11.1476

α angle

108.31

β angle

93.07

γ angle

90.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2CoB12(H2O3)10

2.00 · 3.1%

1.00 · 1.5%

12.00 · 18.5%

20.00 · 30.8%

30.00 · 46.2%

Energy & Stability

Energy above hull

0.0102

eV/atom

Formation energy

-2.1239

eV/atom

Corrected total energy

-440.5612

Raw total energy

-417.6185

Electronic Structure

Indirect band gap

3.3119

Direct band gap

3.3152

DOS at Fermi level

0.0000

Total magnetisation

3.0042

μB

Additional Information

Prototype ID

AB2C12D20E30_0_spg2

Decomposition

CsB5(H2O3)4 Co4B6O13 B(HO)3 H2O

Computed at

2024-11-14 21:16:44.507913

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: agm006285459).

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 agm006285459
data_agm006285459
_cell_length_a     7.80665
_cell_length_b     8.03893
_cell_length_c     11.14763
_cell_angle_alpha  108.30861
_cell_angle_beta   93.06839
_cell_angle_gamma  90.96429
_cell_volume       662.80841
_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
  Cs1 Cs 0.23185 0.36174 0.39633 1.00000
  Cs2 Cs 0.76815 0.63826 0.60367 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  B1 B 0.04158 0.24276 0.95706 1.00000
  B2 B 0.17776 0.99327 0.80159 1.00000
  B3 B 0.15909 0.86984 0.56633 1.00000
  B4 B 0.33221 0.30205 0.89257 1.00000
  B5 B 0.37741 0.11628 0.65675 1.00000
  B6 B 0.38320 0.43809 0.72288 1.00000
  B7 B 0.61680 0.56191 0.27712 1.00000
  B8 B 0.62259 0.88372 0.34325 1.00000
  B9 B 0.66779 0.69795 0.10743 1.00000
  B10 B 0.84091 0.13016 0.43367 1.00000
  B11 B 0.82224 0.00673 0.19841 1.00000
  B12 B 0.95842 0.75724 0.04294 1.00000
  H1 H 0.11746 0.57420 0.94726 1.00000
  H2 H 0.11744 0.72798 0.37953 1.00000
  H3 H 0.21853 0.82313 0.90382 1.00000
  H4 H 0.21394 0.55747 0.14596 1.00000
  H5 H 0.20240 0.01041 0.12315 1.00000
  H6 H 0.31110 0.72481 0.24275 1.00000
  H7 H 0.36655 0.69831 0.75226 1.00000
  H8 H 0.36697 0.00231 0.21198 1.00000
  H9 H 0.38358 0.95118 0.40310 1.00000
  H10 H 0.48245 0.64313 0.96121 1.00000
  H11 H 0.51755 0.35687 0.03879 1.00000
  H12 H 0.61642 0.04882 0.59690 1.00000
  H13 H 0.63303 0.99769 0.78802 1.00000
  H14 H 0.63345 0.30169 0.24774 1.00000
  H15 H 0.68890 0.27519 0.75725 1.00000
  H16 H 0.79760 0.98959 0.87685 1.00000
  H17 H 0.78606 0.44253 0.85404 1.00000
  H18 H 0.78147 0.17687 0.09618 1.00000
  H19 H 0.88256 0.27202 0.62047 1.00000
  H20 H 0.88254 0.42580 0.05274 1.00000
  O1 O 0.04140 0.07053 0.88560 1.00000
  O2 O 0.09802 0.70154 0.97013 1.00000
  O3 O 0.10140 0.88115 0.68243 1.00000
  O4 O 0.07737 0.74291 0.46453 1.00000
  O5 O 0.17269 0.36094 0.95971 1.00000
  O6 O 0.28882 0.13806 0.78043 1.00000
  O7 O 0.29242 0.89116 0.86376 1.00000
  O8 O 0.22302 0.63106 0.23471 1.00000
  O9 O 0.28977 0.97769 0.55183 1.00000
  O10 O 0.37002 0.28083 0.62853 1.00000
  O11 O 0.32277 0.05362 0.14484 1.00000
  O12 O 0.39022 0.58666 0.68622 1.00000
  O13 O 0.46243 0.25327 0.97341 1.00000
  O14 O 0.61068 0.55277 0.15078 1.00000
  O15 O 0.44160 0.92647 0.32238 1.00000
  O16 O 0.55840 0.07353 0.67762 1.00000
  O17 O 0.38932 0.44723 0.84922 1.00000
  O18 O 0.53757 0.74673 0.02659 1.00000
  O19 O 0.60978 0.41334 0.31378 1.00000
  O20 O 0.67723 0.94638 0.85516 1.00000
  O21 O 0.62998 0.71917 0.37147 1.00000
  O22 O 0.71023 0.02231 0.44817 1.00000
  O23 O 0.77698 0.36894 0.76529 1.00000
  O24 O 0.70758 0.10884 0.13624 1.00000
  O25 O 0.71118 0.86194 0.21957 1.00000
  O26 O 0.82731 0.63906 0.04029 1.00000
  O27 O 0.92263 0.25709 0.53547 1.00000
  O28 O 0.89860 0.11885 0.31757 1.00000
  O29 O 0.90198 0.29846 0.02987 1.00000
  O30 O 0.95860 0.92947 0.11440 1.00000

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