KNaB10(H2O9)2

Alexandria ALEX

Alex-ID: agm006324324 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

KNaB10(H2O9)2

Alex-ID

agm006324324

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

737.49

Å³

Cell a

8.0428

Cell b

8.8184

Cell c

11.7211

α angle

90.00

β angle

117.48

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNaB10(H2O9)2

2.00 · 2.9%

20.00 · 29.4%

8.00 · 11.8%

36.00 · 52.9%

Energy & Stability

Energy above hull

0.0071

eV/atom

Formation energy

-2.5766

eV/atom

Corrected total energy

-518.0136

Raw total energy

-492.7312

Electronic Structure

Indirect band gap

5.8529

Direct band gap

5.8985

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC4D10E18_0_spg7

Decomposition

KB5O8 NaB5(H2O5)2

Computed at

2024-12-28 00:02:38

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: agm006324324).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006324324
data_agm006324324
_cell_length_a     8.04281
_cell_length_b     8.81844
_cell_length_c     11.72114
_cell_angle_alpha  90.00000
_cell_angle_beta   117.48481
_cell_angle_gamma  90.00000
_cell_volume       737.49370
_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 0.59346 0.69756 0.25763 1.00000
  K2 K 0.59346 0.30244 0.75763 1.00000
  Na1 Na 0.11097 0.09444 0.74770 1.00000
  Na2 Na 0.11097 0.90556 0.24770 1.00000
  B1 B 0.70907 0.95916 0.97944 1.00000
  B2 B 0.28688 0.97150 0.52638 1.00000
  B3 B 0.28688 0.02850 0.02638 1.00000
  B4 B 0.70907 0.04084 0.47944 1.00000
  B5 B 0.47047 0.76854 0.93092 1.00000
  B6 B 0.52219 0.77629 0.57116 1.00000
  B7 B 0.52219 0.22371 0.07116 1.00000
  B8 B 0.47047 0.23146 0.43092 1.00000
  B9 B 0.99374 0.43290 0.74827 1.00000
  B10 B 0.99374 0.56710 0.24827 1.00000
  B11 B 0.09693 0.35449 0.97425 1.00000
  B12 B 0.89671 0.36397 0.52135 1.00000
  B13 B 0.89671 0.63603 0.02135 1.00000
  B14 B 0.09693 0.64551 0.47425 1.00000
  B15 B 0.49367 0.90126 0.75272 1.00000
  B16 B 0.49367 0.09874 0.25272 1.00000
  B17 B 0.25958 0.55547 0.93063 1.00000
  B18 B 0.72907 0.56072 0.56752 1.00000
  B19 B 0.72907 0.43928 0.06752 1.00000
  B20 B 0.25958 0.44453 0.43063 1.00000
  H1 H 0.16097 0.28612 0.15249 1.00000
  H2 H 0.82157 0.28583 0.34261 1.00000
  H3 H 0.82157 0.71417 0.84261 1.00000
  H4 H 0.16097 0.71388 0.65249 1.00000
  H5 H 0.91893 0.11437 0.04912 1.00000
  H6 H 0.07146 0.12634 0.44524 1.00000
  H7 H 0.07146 0.87366 0.94524 1.00000
  H8 H 0.91893 0.88563 0.54912 1.00000
  O1 O 0.62899 0.84466 0.02122 1.00000
  O2 O 0.36890 0.85994 0.48239 1.00000
  O3 O 0.36890 0.14006 0.98239 1.00000
  O4 O 0.62899 0.15534 0.52122 1.00000
  O5 O 0.86275 0.02954 0.07509 1.00000
  O6 O 0.14240 0.04554 0.42766 1.00000
  O7 O 0.14240 0.95446 0.92766 1.00000
  O8 O 0.86275 0.97046 0.57509 1.00000
  O9 O 0.63408 0.99829 0.85293 1.00000
  O10 O 0.35168 0.00190 0.65390 1.00000
  O11 O 0.35168 0.99810 0.15390 1.00000
  O12 O 0.63408 0.00171 0.35293 1.00000
  O13 O 0.15588 0.53610 0.80284 1.00000
  O14 O 0.81923 0.52529 0.69392 1.00000
  O15 O 0.81923 0.47471 0.19392 1.00000
  O16 O 0.15588 0.46390 0.30284 1.00000
  O17 O 0.39446 0.80092 0.80384 1.00000
  O18 O 0.58944 0.80037 0.69879 1.00000
  O19 O 0.58944 0.19963 0.19879 1.00000
  O20 O 0.39446 0.19908 0.30384 1.00000
  O21 O 0.40247 0.66134 0.98526 1.00000
  O22 O 0.59440 0.67339 0.51575 1.00000
  O23 O 0.59440 0.32661 0.01575 1.00000
  O24 O 0.40247 0.33866 0.48526 1.00000
  O25 O 0.07072 0.26569 0.06182 1.00000
  O26 O 0.91738 0.27259 0.43303 1.00000
  O27 O 0.91738 0.72741 0.93303 1.00000
  O28 O 0.07072 0.73431 0.56182 1.00000
  O29 O 0.23337 0.46716 0.02009 1.00000
  O30 O 0.76417 0.48113 0.47724 1.00000
  O31 O 0.76417 0.51887 0.97724 1.00000
  O32 O 0.23337 0.53284 0.52009 1.00000
  O33 O 0.98781 0.32925 0.84612 1.00000
  O34 O 0.00689 0.33738 0.64869 1.00000
  O35 O 0.00689 0.66262 0.14869 1.00000
  O36 O 0.98781 0.67075 0.34612 1.00000

Get direct link