Navigation

HEAS Data Platform · Materials Science Database

BaB8H4O15

Alexandria ALEX

Alex-ID: agm005273952 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BaB8H4O15
Alex-ID
agm005273952
Elements
4
Sites
112
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,231.73
ų
Cell a
8.1827
Å
Cell b
14.9143
Å
Cell c
12.9672
Å
α angle
90.00
°
β angle
128.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaB8H4O15
Ba
4.00 · 3.6%
B
32.00 · 28.6%
H
16.00 · 14.3%
O
60.00 · 53.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6362
eV/atom
Corrected total energy
-865.9556
eV
Raw total energy
-823.8182
eV

Electronic Structure

Indirect band gap
5.4216
eV
Direct band gap
5.4216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8D15_1_spg14

Decomposition

BaB8H4O15

Computed at

2024-10-19 07:06:39

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: agm005273952).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005273952
data_agm005273952
_cell_length_a     8.18267
_cell_length_b     14.91433
_cell_length_c     12.96720
_cell_angle_alpha  90.00000
_cell_angle_beta   128.89080
_cell_angle_gamma  90.00000
_cell_volume       1231.73235
_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 0.74413 0.17229 0.87718 1.00000
  Ba2 Ba 0.74413 0.32771 0.37718 1.00000
  Ba3 Ba 0.25587 0.82771 0.12282 1.00000
  Ba4 Ba 0.25587 0.67229 0.62282 1.00000
  B1 B 0.33273 0.30693 0.38257 1.00000
  B2 B 0.33273 0.19307 0.88257 1.00000
  B3 B 0.66727 0.69307 0.61743 1.00000
  B4 B 0.66727 0.80693 0.11743 1.00000
  B5 B 0.16626 0.26294 0.14876 1.00000
  B6 B 0.16626 0.23706 0.64876 1.00000
  B7 B 0.83374 0.73706 0.85124 1.00000
  B8 B 0.83374 0.76294 0.35124 1.00000
  B9 B 0.27386 0.31166 0.00842 1.00000
  B10 B 0.27386 0.18834 0.50842 1.00000
  B11 B 0.72614 0.68834 0.99158 1.00000
  B12 B 0.72614 0.81166 0.49158 1.00000
  B13 B 0.10036 0.45133 0.87447 1.00000
  B14 B 0.10036 0.04867 0.37447 1.00000
  B15 B 0.89964 0.54867 0.12553 1.00000
  B16 B 0.89964 0.95133 0.62553 1.00000
  B17 B 0.01122 0.30723 0.74755 1.00000
  B18 B 0.01122 0.19277 0.24755 1.00000
  B19 B 0.98878 0.69277 0.25245 1.00000
  B20 B 0.98878 0.80723 0.75245 1.00000
  B21 B 0.62933 0.25522 0.60813 1.00000
  B22 B 0.62933 0.24478 0.10813 1.00000
  B23 B 0.37067 0.74478 0.39187 1.00000
  B24 B 0.37067 0.75522 0.89187 1.00000
  B25 B 0.70829 0.93543 0.00115 1.00000
  B26 B 0.70829 0.56457 0.50115 1.00000
  B27 B 0.29171 0.06457 0.99885 1.00000
  B28 B 0.29171 0.43543 0.49885 1.00000
  B29 B 0.47281 0.93343 0.74825 1.00000
  B30 B 0.47281 0.56657 0.24825 1.00000
  B31 B 0.52719 0.06657 0.25175 1.00000
  B32 B 0.52719 0.43343 0.75175 1.00000
  H1 H 0.88153 0.04068 0.11359 1.00000
  H2 H 0.88153 0.45932 0.61359 1.00000
  H3 H 0.11847 0.95932 0.88641 1.00000
  H4 H 0.11847 0.54068 0.38641 1.00000
  H5 H 0.25556 0.90248 0.55556 1.00000
  H6 H 0.25556 0.59752 0.05556 1.00000
  H7 H 0.74444 0.09752 0.44444 1.00000
  H8 H 0.74444 0.40248 0.94444 1.00000
  H9 H 0.41303 0.04073 0.63561 1.00000
  H10 H 0.41303 0.45927 0.13561 1.00000
  H11 H 0.58697 0.95927 0.36439 1.00000
  H12 H 0.58697 0.54073 0.86439 1.00000
  H13 H 0.97136 0.56924 0.78860 1.00000
  H14 H 0.97136 0.93076 0.28860 1.00000
  H15 H 0.02864 0.43076 0.21140 1.00000
  H16 H 0.02864 0.06924 0.71140 1.00000
  O1 O 0.55700 0.29825 0.49314 1.00000
  O2 O 0.55700 0.20175 0.99314 1.00000
  O3 O 0.44300 0.70175 0.50686 1.00000
  O4 O 0.44300 0.79825 0.00686 1.00000
  O5 O 0.24244 0.38975 0.39070 1.00000
  O6 O 0.24244 0.11025 0.89070 1.00000
  O7 O 0.75756 0.61025 0.60930 1.00000
  O8 O 0.75756 0.88975 0.10930 1.00000
  O9 O 0.31296 0.30980 0.26223 1.00000
  O10 O 0.31296 0.19020 0.76223 1.00000
  O11 O 0.68704 0.69020 0.73777 1.00000
  O12 O 0.68704 0.80980 0.23777 1.00000
  O13 O 0.14407 0.26682 0.03486 1.00000
  O14 O 0.14407 0.23318 0.53486 1.00000
  O15 O 0.85593 0.73318 0.96514 1.00000
  O16 O 0.85593 0.76682 0.46514 1.00000
  O17 O 0.23792 0.40915 0.99408 1.00000
  O18 O 0.23792 0.09085 0.49408 1.00000
  O19 O 0.76208 0.59085 0.00592 1.00000
  O20 O 0.76208 0.90915 0.50592 1.00000
  O21 O 0.56929 0.90071 0.87423 1.00000
  O22 O 0.56929 0.59929 0.37423 1.00000
  O23 O 0.43071 0.09929 0.12577 1.00000
  O24 O 0.43071 0.40071 0.62577 1.00000
  O25 O 0.99057 0.40472 0.75718 1.00000
  O26 O 0.99057 0.09528 0.25718 1.00000
  O27 O 0.00943 0.59528 0.24282 1.00000
  O28 O 0.00943 0.90472 0.74282 1.00000
  O29 O 0.21376 0.27464 0.87860 1.00000
  O30 O 0.21376 0.22536 0.37860 1.00000
  O31 O 0.78624 0.72536 0.12140 1.00000
  O32 O 0.78624 0.77464 0.62140 1.00000
  O33 O 0.02520 0.29275 0.64215 1.00000
  O34 O 0.02520 0.20725 0.14215 1.00000
  O35 O 0.97480 0.70725 0.35785 1.00000
  O36 O 0.97480 0.79275 0.85785 1.00000
  O37 O 0.83461 0.25727 0.72175 1.00000
  O38 O 0.83461 0.24273 0.22175 1.00000
  O39 O 0.16539 0.74273 0.27825 1.00000
  O40 O 0.16539 0.75727 0.77825 1.00000
  O41 O 0.49669 0.20298 0.61425 1.00000
  O42 O 0.49669 0.29702 0.11425 1.00000
  O43 O 0.50331 0.79702 0.38575 1.00000
  O44 O 0.50331 0.70298 0.88575 1.00000
  O45 O 0.80688 0.01643 0.02177 1.00000
  O46 O 0.80688 0.48357 0.52177 1.00000
  O47 O 0.19312 0.98357 0.97823 1.00000
  O48 O 0.19312 0.51643 0.47823 1.00000
  O49 O 0.33302 0.87582 0.64462 1.00000
  O50 O 0.33302 0.62418 0.14462 1.00000
  O51 O 0.66698 0.12418 0.35538 1.00000
  O52 O 0.66698 0.37582 0.85538 1.00000
  O53 O 0.51627 0.01788 0.72917 1.00000
  O54 O 0.51627 0.48212 0.22917 1.00000
  O55 O 0.48373 0.98212 0.27083 1.00000
  O56 O 0.48373 0.51788 0.77083 1.00000
  O57 O 0.07993 0.54317 0.87706 1.00000
  O58 O 0.07993 0.95683 0.37706 1.00000
  O59 O 0.92007 0.45683 0.12294 1.00000
  O60 O 0.92007 0.04317 0.62294 1.00000
Get direct link