Na2CoB12(H4O7)4

Alexandria ALEX

Alex-ID: agm006285261 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2CoB12(H4O7)4

Alex-ID

agm006285261

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

584.97

Å³

Cell a

7.0274

Cell b

9.5219

Cell c

9.8450

α angle

107.95

β angle

109.29

γ angle

91.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2CoB12(H4O7)4

2.00 · 3.4%

1.00 · 1.7%

12.00 · 20.3%

16.00 · 27.1%

28.00 · 47.5%

Energy & Stability

Energy above hull

0.0106

eV/atom

Formation energy

-2.1892

eV/atom

Corrected total energy

-409.7207

Raw total energy

-388.1826

Electronic Structure

Indirect band gap

3.3146

Direct band gap

3.3160

DOS at Fermi level

0.0000

Total magnetisation

3.0160

μB

Additional Information

Prototype ID

AB2C12D16E28_0_spg2

Decomposition

Co4B6O13 B(HO)3 NaB5(H2O5)2 H2O

Computed at

2024-12-18 23:40:56

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: agm006285261).

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 agm006285261
data_agm006285261
_cell_length_a     7.02743
_cell_length_b     9.52189
_cell_length_c     9.84496
_cell_angle_alpha  107.94785
_cell_angle_beta   109.29178
_cell_angle_gamma  91.80036
_cell_volume       584.97421
_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
  Na1 Na 0.50840 0.29039 0.76139 1.00000
  Na2 Na 0.49160 0.70961 0.23861 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  B1 B 0.29439 0.15605 0.38370 1.00000
  B2 B 0.70561 0.84395 0.61630 1.00000
  B3 B 0.96982 0.18511 0.43818 1.00000
  B4 B 0.03018 0.81489 0.56182 1.00000
  B5 B 0.05615 0.34807 0.30406 1.00000
  B6 B 0.94385 0.65193 0.69594 1.00000
  B7 B 0.99186 0.33263 0.03776 1.00000
  B8 B 0.00814 0.66737 0.96224 1.00000
  B9 B 0.32017 0.26162 0.17560 1.00000
  B10 B 0.67983 0.73838 0.82440 1.00000
  B11 B 0.42271 0.01536 0.18580 1.00000
  B12 B 0.57729 0.98464 0.81420 1.00000
  H1 H 0.62001 0.35467 0.27491 1.00000
  H2 H 0.37999 0.64533 0.72509 1.00000
  H3 H 0.59852 0.22424 0.50381 1.00000
  H4 H 0.40148 0.77576 0.49619 1.00000
  H5 H 0.13119 0.56094 0.47367 1.00000
  H6 H 0.86881 0.43906 0.52633 1.00000
  H7 H 0.54135 0.88868 0.03925 1.00000
  H8 H 0.45865 0.11132 0.96075 1.00000
  H9 H 0.93324 0.32533 0.82687 1.00000
  H10 H 0.06676 0.67467 0.17313 1.00000
  H11 H 0.84643 0.05400 0.52414 1.00000
  H12 H 0.15357 0.94600 0.47586 1.00000
  H13 H 0.20010 0.47643 0.83380 1.00000
  H14 H 0.79990 0.52357 0.16620 1.00000
  H15 H 0.24280 0.35080 0.91005 1.00000
  H16 H 0.75720 0.64920 0.08995 1.00000
  O1 O 0.48948 0.38832 0.27389 1.00000
  O2 O 0.51052 0.61168 0.72611 1.00000
  O3 O 0.47095 0.26377 0.50897 1.00000
  O4 O 0.52905 0.73623 0.49103 1.00000
  O5 O 0.19129 0.49001 0.40855 1.00000
  O6 O 0.80871 0.50999 0.59145 1.00000
  O7 O 0.92449 0.36080 0.15835 1.00000
  O8 O 0.07551 0.63920 0.84165 1.00000
  O9 O 0.18235 0.29679 0.04763 1.00000
  O10 O 0.81765 0.70321 0.95237 1.00000
  O11 O 0.19563 0.23617 0.26967 1.00000
  O12 O 0.80437 0.76383 0.73033 1.00000
  O13 O 0.14041 0.11727 0.44225 1.00000
  O14 O 0.85959 0.88273 0.55775 1.00000
  O15 O 0.92979 0.29981 0.37845 1.00000
  O16 O 0.07021 0.70019 0.62155 1.00000
  O17 O 0.40389 0.12686 0.12117 1.00000
  O18 O 0.59611 0.87314 0.87883 1.00000
  O19 O 0.36023 0.02349 0.30546 1.00000
  O20 O 0.63977 0.97651 0.69454 1.00000
  O21 O 0.50536 0.89158 0.12967 1.00000
  O22 O 0.49464 0.10842 0.87033 1.00000
  O23 O 0.86321 0.34349 0.90067 1.00000
  O24 O 0.13679 0.65651 0.09933 1.00000
  O25 O 0.82914 0.14492 0.49421 1.00000
  O26 O 0.17086 0.85508 0.50579 1.00000
  O27 O 0.23429 0.37413 0.81700 1.00000
  O28 O 0.76571 0.62587 0.18300 1.00000

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