BaFeB6(HO)22

Alexandria ALEX

Alex-ID: agm006327892 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

BaFeB6(HO)22

Alex-ID

agm006327892

Elements

Sites

104

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

940.34

Å³

Cell a

7.1450

Cell b

7.1450

Cell c

20.2548

α angle

88.85

β angle

91.15

γ angle

114.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaFeB6(HO)22

2.00 · 1.9%

12.00 · 11.5%

44.00 · 42.3%

Energy & Stability

Energy above hull

0.0189

eV/atom

Formation energy

-1.9041

eV/atom

Corrected total energy

-659.6322

Raw total energy

-623.2654

Electronic Structure

Indirect band gap

4.1040

Direct band gap

4.1126

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABC6D22E22_0_spg15

Decomposition

BaB8H4O15 Ba2B5HO10 Fe3(BO3)2 H2O

Computed at

2025-03-11 08:59:15

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: agm006327892).

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 agm006327892
data_agm006327892
_cell_length_a     7.14502
_cell_length_b     7.14502
_cell_length_c     20.25481
_cell_angle_alpha  88.85086
_cell_angle_beta   91.14914
_cell_angle_gamma  114.54394
_cell_volume       940.33504
_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
  Ba1 Ba 0.76799 0.76799 0.75000 1.00000
  Ba2 Ba 0.23201 0.23201 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.93982 0.15040 0.85492 1.00000
  B2 B 0.15040 0.93982 0.64508 1.00000
  B3 B 0.06018 0.84960 0.14508 1.00000
  B4 B 0.84960 0.06018 0.35492 1.00000
  B5 B 0.24909 0.06600 0.86135 1.00000
  B6 B 0.06600 0.24909 0.63865 1.00000
  B7 B 0.75091 0.93400 0.13865 1.00000
  B8 B 0.93400 0.75091 0.36135 1.00000
  B9 B 0.29474 0.43041 0.84675 1.00000
  B10 B 0.43041 0.29474 0.65325 1.00000
  B11 B 0.70526 0.56959 0.15325 1.00000
  B12 B 0.56959 0.70526 0.34675 1.00000
  H1 H 0.79783 0.19992 0.93786 1.00000
  H2 H 0.19992 0.79783 0.56214 1.00000
  H3 H 0.20217 0.80008 0.06214 1.00000
  H4 H 0.80008 0.20217 0.43786 1.00000
  H5 H 0.63569 0.08098 0.81795 1.00000
  H6 H 0.08098 0.63569 0.68205 1.00000
  H7 H 0.36431 0.91902 0.18205 1.00000
  H8 H 0.91902 0.36431 0.31795 1.00000
  H9 H 0.36903 0.73842 0.83500 1.00000
  H10 H 0.73842 0.36903 0.66500 1.00000
  H11 H 0.63097 0.26158 0.16500 1.00000
  H12 H 0.26158 0.63097 0.33500 1.00000
  H13 H 0.27880 0.92102 0.77779 1.00000
  H14 H 0.92102 0.27880 0.72221 1.00000
  H15 H 0.72120 0.07898 0.22221 1.00000
  H16 H 0.07898 0.72120 0.27779 1.00000
  H17 H 0.38588 0.11271 0.95460 1.00000
  H18 H 0.11271 0.38588 0.54540 1.00000
  H19 H 0.61412 0.88729 0.04540 1.00000
  H20 H 0.88729 0.61412 0.45460 1.00000
  H21 H 0.81139 0.64672 0.92541 1.00000
  H22 H 0.64672 0.81139 0.57459 1.00000
  H23 H 0.18861 0.35328 0.07459 1.00000
  H24 H 0.35328 0.18861 0.42541 1.00000
  H25 H 0.75481 0.56255 0.99785 1.00000
  H26 H 0.56255 0.75481 0.50215 1.00000
  H27 H 0.24519 0.43745 0.00215 1.00000
  H28 H 0.43745 0.24519 0.49785 1.00000
  H29 H 0.90657 0.47345 0.85166 1.00000
  H30 H 0.47345 0.90657 0.64834 1.00000
  H31 H 0.09343 0.52655 0.14834 1.00000
  H32 H 0.52655 0.09343 0.35166 1.00000
  H33 H 0.65858 0.41457 0.85483 1.00000
  H34 H 0.41457 0.65858 0.64517 1.00000
  H35 H 0.34142 0.58543 0.14517 1.00000
  H36 H 0.58543 0.34142 0.35483 1.00000
  H37 H 0.51124 0.71897 0.96040 1.00000
  H38 H 0.71897 0.51124 0.53960 1.00000
  H39 H 0.48876 0.28103 0.03960 1.00000
  H40 H 0.28103 0.48876 0.46040 1.00000
  H41 H 0.33918 0.80518 0.95792 1.00000
  H42 H 0.80518 0.33918 0.54208 1.00000
  H43 H 0.66082 0.19482 0.04208 1.00000
  H44 H 0.19482 0.66082 0.45792 1.00000
  O1 O 0.03961 0.01652 0.84120 1.00000
  O2 O 0.01652 0.03961 0.65880 1.00000
  O3 O 0.96039 0.98348 0.15880 1.00000
  O4 O 0.98348 0.96039 0.34120 1.00000
  O5 O 0.85269 0.10367 0.92342 1.00000
  O6 O 0.10367 0.85269 0.57658 1.00000
  O7 O 0.14731 0.89633 0.07658 1.00000
  O8 O 0.89633 0.14731 0.42342 1.00000
  O9 O 0.77820 0.11928 0.80373 1.00000
  O10 O 0.11928 0.77820 0.69627 1.00000
  O11 O 0.22180 0.88072 0.19627 1.00000
  O12 O 0.88072 0.22180 0.30373 1.00000
  O13 O 0.08658 0.37315 0.85105 1.00000
  O14 O 0.37315 0.08658 0.64895 1.00000
  O15 O 0.91342 0.62685 0.14895 1.00000
  O16 O 0.62685 0.91342 0.35105 1.00000
  O17 O 0.38257 0.29174 0.85308 1.00000
  O18 O 0.29174 0.38257 0.64692 1.00000
  O19 O 0.61743 0.70826 0.14692 1.00000
  O20 O 0.70826 0.61743 0.35308 1.00000
  O21 O 0.42916 0.63330 0.83558 1.00000
  O22 O 0.63330 0.42916 0.66442 1.00000
  O23 O 0.57084 0.36670 0.16442 1.00000
  O24 O 0.36670 0.57084 0.33558 1.00000
  O25 O 0.33856 0.94947 0.82266 1.00000
  O26 O 0.94947 0.33856 0.67734 1.00000
  O27 O 0.66144 0.05053 0.17734 1.00000
  O28 O 0.05053 0.66144 0.32266 1.00000
  O29 O 0.25859 0.01165 0.93411 1.00000
  O30 O 0.01165 0.25859 0.56589 1.00000
  O31 O 0.74141 0.98835 0.06589 1.00000
  O32 O 0.98835 0.74141 0.43411 1.00000
  O33 O 0.79649 0.69117 0.97135 1.00000
  O34 O 0.69117 0.79649 0.52865 1.00000
  O35 O 0.20351 0.30883 0.02865 1.00000
  O36 O 0.30883 0.20351 0.47135 1.00000
  O37 O 0.79950 0.52811 0.85601 1.00000
  O38 O 0.52811 0.79950 0.64399 1.00000
  O39 O 0.20050 0.47189 0.14399 1.00000
  O40 O 0.47189 0.20050 0.35601 1.00000
  O41 O 0.39257 0.71838 0.98441 1.00000
  O42 O 0.71838 0.39257 0.51559 1.00000
  O43 O 0.60743 0.28162 0.01559 1.00000
  O44 O 0.28162 0.60743 0.48441 1.00000

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