KBaB5(H5O7)2

Alexandria ALEX

Alex-ID: agm006326992 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

KBaB5(H5O7)2

Alex-ID

agm006326992

Elements

Sites

124

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,323.32

Å³

Cell a

13.4904

Cell b

6.7347

Cell c

14.8110

α angle

79.55

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBaB5(H5O7)2

4.00 · 3.2%

20.00 · 16.1%

40.00 · 32.3%

56.00 · 45.2%

Energy & Stability

Energy above hull

0.0048

eV/atom

Formation energy

-2.1883

eV/atom

Corrected total energy

-824.2490

Raw total energy

-784.9208

Electronic Structure

Indirect band gap

4.8241

Direct band gap

4.8241

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

ABC5D10E14_0_spg14

Decomposition

KBaB5O9 H2O

Computed at

2024-11-15 04:55:39.501701

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: agm006326992).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006326992
data_agm006326992
_cell_length_a     13.49036
_cell_length_b     6.73469
_cell_length_c     14.81102
_cell_angle_alpha  79.55250
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1323.32387
_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 0.01569 0.58048 0.16626 1.00000
  K2 K 0.51569 0.41952 0.33374 1.00000
  K3 K 0.98431 0.41952 0.83374 1.00000
  K4 K 0.48431 0.58048 0.66626 1.00000
  Ba1 Ba 0.08063 0.83552 0.39949 1.00000
  Ba2 Ba 0.58063 0.16448 0.10051 1.00000
  Ba3 Ba 0.91937 0.16448 0.60051 1.00000
  Ba4 Ba 0.41937 0.83552 0.89949 1.00000
  B1 B 0.74396 0.82661 0.54612 1.00000
  B2 B 0.24396 0.17339 0.95388 1.00000
  B3 B 0.25604 0.17339 0.45388 1.00000
  B4 B 0.75604 0.82661 0.04612 1.00000
  B5 B 0.84274 0.00906 0.40200 1.00000
  B6 B 0.34274 0.99094 0.09800 1.00000
  B7 B 0.15726 0.99094 0.59800 1.00000
  B8 B 0.65726 0.00906 0.90200 1.00000
  B9 B 0.83811 0.62871 0.44761 1.00000
  B10 B 0.33811 0.37129 0.05239 1.00000
  B11 B 0.16189 0.37129 0.55239 1.00000
  B12 B 0.66189 0.62871 0.94761 1.00000
  B13 B 0.92848 0.35274 0.37140 1.00000
  B14 B 0.42848 0.64726 0.12860 1.00000
  B15 B 0.07152 0.64726 0.62860 1.00000
  B16 B 0.57152 0.35274 0.87140 1.00000
  B17 B 0.80314 0.26928 0.26317 1.00000
  B18 B 0.30314 0.73072 0.23683 1.00000
  B19 B 0.19686 0.73072 0.73683 1.00000
  B20 B 0.69686 0.26928 0.76317 1.00000
  H1 H 0.75524 0.79870 0.68885 1.00000
  H2 H 0.25524 0.20130 0.81115 1.00000
  H3 H 0.24476 0.20130 0.31115 1.00000
  H4 H 0.74476 0.79870 0.18885 1.00000
  H5 H 0.61463 0.96436 0.57333 1.00000
  H6 H 0.11463 0.03564 0.92667 1.00000
  H7 H 0.38537 0.03564 0.42667 1.00000
  H8 H 0.88537 0.96436 0.07333 1.00000
  H9 H 0.75675 0.45189 0.14735 1.00000
  H10 H 0.25675 0.54811 0.35265 1.00000
  H11 H 0.24325 0.54811 0.85265 1.00000
  H12 H 0.74325 0.45189 0.64735 1.00000
  H13 H 0.08238 0.34829 0.35880 1.00000
  H14 H 0.58238 0.65171 0.14120 1.00000
  H15 H 0.91762 0.65171 0.64120 1.00000
  H16 H 0.41762 0.34829 0.85880 1.00000
  H17 H 0.15404 0.95131 0.19147 1.00000
  H18 H 0.65404 0.04869 0.30853 1.00000
  H19 H 0.84596 0.04869 0.80853 1.00000
  H20 H 0.34596 0.95131 0.69147 1.00000
  H21 H 0.05061 0.05775 0.16364 1.00000
  H22 H 0.55061 0.94225 0.33636 1.00000
  H23 H 0.94939 0.94225 0.83636 1.00000
  H24 H 0.44939 0.05775 0.66364 1.00000
  H25 H 0.94912 0.26753 0.04247 1.00000
  H26 H 0.44912 0.73247 0.45753 1.00000
  H27 H 0.05088 0.73247 0.95753 1.00000
  H28 H 0.55088 0.26753 0.54247 1.00000
  H29 H 0.06256 0.22044 0.02798 1.00000
  H30 H 0.56256 0.77956 0.47202 1.00000
  H31 H 0.93744 0.77956 0.97202 1.00000
  H32 H 0.43744 0.22044 0.52798 1.00000
  H33 H 0.18695 0.56998 0.00962 1.00000
  H34 H 0.68695 0.43002 0.49038 1.00000
  H35 H 0.81305 0.43002 0.99038 1.00000
  H36 H 0.31305 0.56998 0.50962 1.00000
  H37 H 0.20055 0.79615 0.02502 1.00000
  H38 H 0.70055 0.20385 0.47498 1.00000
  H39 H 0.79945 0.20385 0.97498 1.00000
  H40 H 0.29945 0.79615 0.52502 1.00000
  O1 O 0.79949 0.81337 0.63622 1.00000
  O2 O 0.29949 0.18663 0.86378 1.00000
  O3 O 0.20051 0.18663 0.36378 1.00000
  O4 O 0.70051 0.81337 0.13622 1.00000
  O5 O 0.63513 0.83155 0.56303 1.00000
  O6 O 0.13513 0.16845 0.93697 1.00000
  O7 O 0.36487 0.16845 0.43697 1.00000
  O8 O 0.86487 0.83155 0.06303 1.00000
  O9 O 0.76272 0.63804 0.51088 1.00000
  O10 O 0.26272 0.36196 0.98912 1.00000
  O11 O 0.23728 0.36196 0.48912 1.00000
  O12 O 0.73728 0.63804 0.01088 1.00000
  O13 O 0.78042 0.00638 0.48455 1.00000
  O14 O 0.28042 0.99362 0.01545 1.00000
  O15 O 0.21958 0.99362 0.51545 1.00000
  O16 O 0.71958 0.00638 0.98455 1.00000
  O17 O 0.87774 0.80149 0.39685 1.00000
  O18 O 0.37774 0.19851 0.10315 1.00000
  O19 O 0.12226 0.19851 0.60315 1.00000
  O20 O 0.62226 0.80149 0.89685 1.00000
  O21 O 0.93309 0.13319 0.40471 1.00000
  O22 O 0.43309 0.86681 0.09529 1.00000
  O23 O 0.06691 0.86681 0.59529 1.00000
  O24 O 0.56691 0.13319 0.90471 1.00000
  O25 O 0.78255 0.08708 0.31800 1.00000
  O26 O 0.28255 0.91292 0.18200 1.00000
  O27 O 0.21745 0.91292 0.68200 1.00000
  O28 O 0.71745 0.08708 0.81800 1.00000
  O29 O 0.87145 0.44029 0.44159 1.00000
  O30 O 0.37145 0.55971 0.05841 1.00000
  O31 O 0.12855 0.55971 0.55841 1.00000
  O32 O 0.62855 0.44029 0.94159 1.00000
  O33 O 0.87417 0.39981 0.28160 1.00000
  O34 O 0.37417 0.60019 0.21840 1.00000
  O35 O 0.12583 0.60019 0.71840 1.00000
  O36 O 0.62583 0.39981 0.78160 1.00000
  O37 O 0.74452 0.31806 0.18403 1.00000
  O38 O 0.24452 0.68194 0.31597 1.00000
  O39 O 0.25548 0.68194 0.81597 1.00000
  O40 O 0.75548 0.31806 0.68403 1.00000
  O41 O 0.02794 0.44535 0.35954 1.00000
  O42 O 0.52794 0.55465 0.14046 1.00000
  O43 O 0.97206 0.55465 0.64046 1.00000
  O44 O 0.47206 0.44535 0.85954 1.00000
  O45 O 0.08236 0.94705 0.20801 1.00000
  O46 O 0.58236 0.05295 0.29199 1.00000
  O47 O 0.91764 0.05295 0.79199 1.00000
  O48 O 0.41764 0.94705 0.70801 1.00000
  O49 O 0.01423 0.24536 0.07583 1.00000
  O50 O 0.51423 0.75464 0.42417 1.00000
  O51 O 0.98577 0.75464 0.92417 1.00000
  O52 O 0.48577 0.24536 0.57583 1.00000
  O53 O 0.14981 0.68711 0.02420 1.00000
  O54 O 0.64981 0.31289 0.47580 1.00000
  O55 O 0.85019 0.31289 0.97580 1.00000
  O56 O 0.35019 0.68711 0.52420 1.00000

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