Zn(BH4)2

Alexandria ALEX

Alex-ID: agm003228596 · Space group: I4_122 (#98)

Alexandria Database API

Basic Information

Formula

Zn(BH4)2

Alex-ID

agm003228596

Elements

Sites

Space group

I4_122 (#98)

Crystal system

tetragonal

Volume

280.66

Å³

Cell a

7.8146

Cell b

7.8146

Cell c

7.8165

α angle

129.01

β angle

129.01

γ angle

74.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(BH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.1509

eV/atom

Corrected total energy

-84.4215

Raw total energy

-84.4215

Electronic Structure

Indirect band gap

4.6732

Direct band gap

5.1178

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_77_spg119

Decomposition

Zn(BH4)2

Computed at

2021-12-10 01:00:57.076714

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: agm003228596).

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 agm003228596
data_agm003228596
_cell_length_a     7.81457
_cell_length_b     7.81457
_cell_length_c     7.81647
_cell_angle_alpha  129.01234
_cell_angle_beta   129.01234
_cell_angle_gamma  74.98049
_cell_volume       280.65765
_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
  Zn1 Zn 0.74998 0.25002 0.50000 1.00000
  Zn2 Zn 0.99998 0.00002 0.00000 1.00000
  B1 B 0.80504 0.12507 0.18008 1.00000
  B2 B 0.94497 0.62497 0.81994 1.00000
  B3 B 0.37503 0.05503 0.18006 1.00000
  B4 B 0.87493 0.19496 0.81992 1.00000
  H1 H 0.90836 0.69535 0.69683 1.00000
  H2 H 0.99852 0.21157 0.30320 1.00000
  H3 H 0.84193 0.03862 0.28722 1.00000
  H4 H 0.75136 0.55470 0.71281 1.00000
  H5 H 0.78843 0.00148 0.69680 1.00000
  H6 H 0.30465 0.09164 0.30317 1.00000
  H7 H 0.44530 0.24864 0.28719 1.00000
  H8 H 0.96138 0.15807 0.71278 1.00000
  H9 H 0.04069 0.75882 0.07119 1.00000
  H10 H 0.68769 0.96941 0.92889 1.00000
  H11 H 0.70926 0.28065 0.21827 1.00000
  H12 H 0.06231 0.49094 0.78162 1.00000
  H13 H 0.03059 0.31231 0.07111 1.00000
  H14 H 0.24118 0.95931 0.92881 1.00000
  H15 H 0.50906 0.93769 0.21838 1.00000
  H16 H 0.71935 0.29074 0.78173 1.00000

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