K2CoB12(H2O3)10

Alexandria ALEX

Alex-ID: agm006285258 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2CoB12(H2O3)10

Alex-ID

agm006285258

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

623.89

Å³

Cell a

7.6558

Cell b

7.8872

Cell c

10.9415

α angle

108.44

β angle

94.03

γ angle

92.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2CoB12(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

0.0096

eV/atom

Formation energy

-2.1238

eV/atom

Corrected total energy

-441.0443

Raw total energy

-418.1016

Electronic Structure

Indirect band gap

3.3006

Direct band gap

3.3046

DOS at Fermi level

0.0000

Total magnetisation

3.0059

μB

Additional Information

Prototype ID

AB2C12D20E30_0_spg2

Decomposition

KB5(H2O5)2 Co4B6O13 B(HO)3 H2O

Computed at

2024-11-07 14:36:39.987642

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: agm006285258).

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 agm006285258
data_agm006285258
_cell_length_a     7.65581
_cell_length_b     7.88721
_cell_length_c     10.94147
_cell_angle_alpha  108.43717
_cell_angle_beta   94.03409
_cell_angle_gamma  92.25455
_cell_volume       623.88766
_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
  K1 K 0.23676 0.36334 0.40230 1.00000
  K2 K 0.76324 0.63666 0.59770 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  B1 B 0.03834 0.24084 0.95505 1.00000
  B2 B 0.16763 0.98486 0.79663 1.00000
  B3 B 0.14602 0.84527 0.55881 1.00000
  B4 B 0.33223 0.30077 0.88559 1.00000
  B5 B 0.36891 0.10784 0.64795 1.00000
  B6 B 0.38180 0.43391 0.70888 1.00000
  B7 B 0.61820 0.56609 0.29112 1.00000
  B8 B 0.63109 0.89216 0.35205 1.00000
  B9 B 0.66777 0.69923 0.11441 1.00000
  B10 B 0.85398 0.15473 0.44119 1.00000
  B11 B 0.83237 0.01514 0.20337 1.00000
  B12 B 0.96166 0.75916 0.04495 1.00000
  H1 H 0.11869 0.57017 0.94936 1.00000
  H2 H 0.11061 0.68856 0.37097 1.00000
  H3 H 0.21581 0.81236 0.89936 1.00000
  H4 H 0.21789 0.53196 0.14489 1.00000
  H5 H 0.20148 0.02463 0.12996 1.00000
  H6 H 0.31331 0.70879 0.24413 1.00000
  H7 H 0.37422 0.69684 0.73845 1.00000
  H8 H 0.37151 0.01276 0.21822 1.00000
  H9 H 0.38127 0.94165 0.40323 1.00000
  H10 H 0.48105 0.64136 0.95969 1.00000
  H11 H 0.51895 0.35864 0.04031 1.00000
  H12 H 0.61873 0.05835 0.59677 1.00000
  H13 H 0.62849 0.98724 0.78178 1.00000
  H14 H 0.62578 0.30316 0.26155 1.00000
  H15 H 0.68669 0.29121 0.75587 1.00000
  H16 H 0.79852 0.97537 0.87004 1.00000
  H17 H 0.78211 0.46804 0.85511 1.00000
  H18 H 0.78419 0.18764 0.10064 1.00000
  H19 H 0.88939 0.31144 0.62903 1.00000
  H20 H 0.88131 0.42983 0.05064 1.00000
  O1 O 0.03326 0.06435 0.88324 1.00000
  O2 O 0.10008 0.70004 0.97099 1.00000
  O3 O 0.08203 0.86649 0.67639 1.00000
  O4 O 0.06842 0.70410 0.45705 1.00000
  O5 O 0.17468 0.36147 0.95713 1.00000
  O6 O 0.27886 0.13345 0.77267 1.00000
  O7 O 0.28856 0.88523 0.85879 1.00000
  O8 O 0.22872 0.60655 0.23605 1.00000
  O9 O 0.27873 0.95829 0.54358 1.00000
  O10 O 0.35969 0.27174 0.61342 1.00000
  O11 O 0.32601 0.06947 0.15224 1.00000
  O12 O 0.39657 0.58428 0.67025 1.00000
  O13 O 0.46837 0.25379 0.96728 1.00000
  O14 O 0.61139 0.55280 0.16152 1.00000
  O15 O 0.44555 0.92441 0.32460 1.00000
  O16 O 0.55445 0.07559 0.67540 1.00000
  O17 O 0.38861 0.44720 0.83848 1.00000
  O18 O 0.53163 0.74621 0.03272 1.00000
  O19 O 0.60343 0.41572 0.32975 1.00000
  O20 O 0.67399 0.93053 0.84776 1.00000
  O21 O 0.64031 0.72826 0.38658 1.00000
  O22 O 0.72127 0.04171 0.45642 1.00000
  O23 O 0.77128 0.39345 0.76395 1.00000
  O24 O 0.71144 0.11477 0.14121 1.00000
  O25 O 0.72114 0.86655 0.22733 1.00000
  O26 O 0.82532 0.63853 0.04287 1.00000
  O27 O 0.93158 0.29590 0.54295 1.00000
  O28 O 0.91797 0.13351 0.32361 1.00000
  O29 O 0.89992 0.29996 0.02901 1.00000
  O30 O 0.96674 0.93565 0.11676 1.00000

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