Navigation

HEAS Data Platform · Materials Science Database

BaZn2H16O11

Alexandria ALEX

Alex-ID: agm005283622 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BaZn2H16O11
Alex-ID
agm005283622
Elements
4
Sites
120
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,110.41
ų
Cell a
6.2165
Å
Cell b
11.0820
Å
Cell c
16.3533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn2H16O11
Ba
4.00 · 3.3%
Zn
8.00 · 6.7%
H
64.00 · 53.3%
O
44.00 · 36.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.5528
eV/atom
Corrected total energy
-629.7568
eV
Raw total energy
-598.8561
eV

Electronic Structure

Indirect band gap
3.5498
eV
Direct band gap
3.5498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C11D16_2_spg14

Decomposition

Zn(HO)2 BaH8O5 H2O

Computed at

2024-10-19 17:36:26

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: agm005283622).

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 agm005283622
data_agm005283622
_cell_length_a     6.21646
_cell_length_b     11.08205
_cell_length_c     16.35333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.72497
_cell_volume       1110.41058
_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 0.71275 0.34370 0.02193 1.00000
  Ba2 Ba 0.78725 0.65630 0.52193 1.00000
  Ba3 Ba 0.28725 0.65630 0.97807 1.00000
  Ba4 Ba 0.21275 0.34370 0.47807 1.00000
  Zn1 Zn 0.53459 0.73431 0.20776 1.00000
  Zn2 Zn 0.96541 0.26569 0.70776 1.00000
  Zn3 Zn 0.46541 0.26569 0.79224 1.00000
  Zn4 Zn 0.03459 0.73431 0.29224 1.00000
  Zn5 Zn 0.50572 0.24930 0.29086 1.00000
  Zn6 Zn 0.99428 0.75070 0.79086 1.00000
  Zn7 Zn 0.49428 0.75070 0.70914 1.00000
  Zn8 Zn 0.00572 0.24930 0.20914 1.00000
  H1 H 0.67127 0.09539 0.76139 1.00000
  H2 H 0.82869 0.90461 0.26139 1.00000
  H3 H 0.32869 0.90461 0.23861 1.00000
  H4 H 0.17131 0.09539 0.73861 1.00000
  H5 H 0.60392 0.53736 0.24966 1.00000
  H6 H 0.89608 0.46264 0.74966 1.00000
  H7 H 0.39608 0.46264 0.75034 1.00000
  H8 H 0.10392 0.53736 0.25034 1.00000
  H9 H 0.68312 0.81536 0.08168 1.00000
  H10 H 0.81688 0.18464 0.58168 1.00000
  H11 H 0.31688 0.18464 0.91832 1.00000
  H12 H 0.18312 0.81536 0.41832 1.00000
  H13 H 0.79984 0.41117 0.23032 1.00000
  H14 H 0.70016 0.58883 0.73032 1.00000
  H15 H 0.20016 0.58883 0.76968 1.00000
  H16 H 0.29984 0.41117 0.26968 1.00000
  H17 H 0.59580 0.05132 0.25600 1.00000
  H18 H 0.90420 0.94868 0.75600 1.00000
  H19 H 0.40420 0.94868 0.74400 1.00000
  H20 H 0.09580 0.05132 0.24400 1.00000
  H21 H 0.67248 0.21426 0.42076 1.00000
  H22 H 0.82752 0.78574 0.92076 1.00000
  H23 H 0.32752 0.78574 0.57924 1.00000
  H24 H 0.17248 0.21426 0.07924 1.00000
  H25 H 0.74983 0.39337 0.40959 1.00000
  H26 H 0.75017 0.60663 0.90959 1.00000
  H27 H 0.25017 0.60663 0.59041 1.00000
  H28 H 0.24983 0.39337 0.09041 1.00000
  H29 H 0.90353 0.49839 0.35778 1.00000
  H30 H 0.59647 0.50161 0.85778 1.00000
  H31 H 0.09647 0.50161 0.64222 1.00000
  H32 H 0.40353 0.49839 0.14222 1.00000
  H33 H 0.93753 0.57662 0.14302 1.00000
  H34 H 0.56247 0.42338 0.64302 1.00000
  H35 H 0.06247 0.42338 0.85698 1.00000
  H36 H 0.43753 0.57662 0.35698 1.00000
  H37 H 0.79940 0.64182 0.08151 1.00000
  H38 H 0.70060 0.35818 0.58151 1.00000
  H39 H 0.20060 0.35818 0.91849 1.00000
  H40 H 0.29940 0.64182 0.41849 1.00000
  H41 H 0.93422 0.08581 0.93322 1.00000
  H42 H 0.56578 0.91419 0.43322 1.00000
  H43 H 0.06578 0.91419 0.06678 1.00000
  H44 H 0.43422 0.08581 0.56678 1.00000
  H45 H 0.76199 0.14165 0.88154 1.00000
  H46 H 0.73801 0.85835 0.38154 1.00000
  H47 H 0.23801 0.85835 0.11846 1.00000
  H48 H 0.26199 0.14165 0.61846 1.00000
  H49 H 0.94038 0.11213 0.34821 1.00000
  H50 H 0.55962 0.88787 0.84821 1.00000
  H51 H 0.05962 0.88787 0.65179 1.00000
  H52 H 0.44038 0.11213 0.15179 1.00000
  H53 H 0.87058 0.04454 0.42910 1.00000
  H54 H 0.62942 0.95546 0.92910 1.00000
  H55 H 0.12942 0.95546 0.57090 1.00000
  H56 H 0.37058 0.04454 0.07090 1.00000
  H57 H 0.87180 0.01630 0.14524 1.00000
  H58 H 0.62820 0.98370 0.64524 1.00000
  H59 H 0.12820 0.98370 0.85476 1.00000
  H60 H 0.37180 0.01630 0.35476 1.00000
  H61 H 0.79013 0.03903 0.05529 1.00000
  H62 H 0.70987 0.96097 0.55529 1.00000
  H63 H 0.20987 0.96097 0.94471 1.00000
  H64 H 0.29013 0.03903 0.44471 1.00000
  O1 O 0.72441 0.17980 0.78050 1.00000
  O2 O 0.77559 0.82020 0.28050 1.00000
  O3 O 0.27559 0.82020 0.21950 1.00000
  O4 O 0.22441 0.17980 0.71950 1.00000
  O5 O 0.96030 0.56221 0.25224 1.00000
  O6 O 0.53970 0.43779 0.75224 1.00000
  O7 O 0.03970 0.43779 0.74776 1.00000
  O8 O 0.46030 0.56221 0.24776 1.00000
  O9 O 0.61063 0.73066 0.09161 1.00000
  O10 O 0.88937 0.26934 0.59161 1.00000
  O11 O 0.38937 0.26934 0.90839 1.00000
  O12 O 0.11063 0.73066 0.40839 1.00000
  O13 O 0.73797 0.32618 0.21391 1.00000
  O14 O 0.76203 0.67382 0.71391 1.00000
  O15 O 0.26203 0.67382 0.78609 1.00000
  O16 O 0.23797 0.32618 0.28609 1.00000
  O17 O 0.94861 0.07168 0.24128 1.00000
  O18 O 0.55139 0.92832 0.74128 1.00000
  O19 O 0.05139 0.92832 0.75872 1.00000
  O20 O 0.44861 0.07168 0.25872 1.00000
  O21 O 0.57410 0.27184 0.40702 1.00000
  O22 O 0.92590 0.72816 0.90702 1.00000
  O23 O 0.42590 0.72816 0.59298 1.00000
  O24 O 0.07410 0.27184 0.09298 1.00000
  O25 O 0.87290 0.46726 0.41414 1.00000
  O26 O 0.62710 0.53274 0.91414 1.00000
  O27 O 0.12710 0.53274 0.58586 1.00000
  O28 O 0.37290 0.46726 0.08586 1.00000
  O29 O 0.91057 0.58399 0.08326 1.00000
  O30 O 0.58943 0.41601 0.58326 1.00000
  O31 O 0.08943 0.41601 0.91674 1.00000
  O32 O 0.41057 0.58399 0.41674 1.00000
  O33 O 0.78907 0.11229 0.93822 1.00000
  O34 O 0.71093 0.88771 0.43822 1.00000
  O35 O 0.21093 0.88771 0.06178 1.00000
  O36 O 0.28907 0.11229 0.56178 1.00000
  O37 O 0.93265 0.12722 0.40818 1.00000
  O38 O 0.56735 0.87278 0.90818 1.00000
  O39 O 0.06735 0.87278 0.59182 1.00000
  O40 O 0.43265 0.12722 0.09182 1.00000
  O41 O 0.16456 0.02344 0.90941 1.00000
  O42 O 0.33544 0.97656 0.40941 1.00000
  O43 O 0.83544 0.97656 0.09059 1.00000
  O44 O 0.66456 0.02344 0.59059 1.00000
Get direct link