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Zn2(BH3)3

Alexandria ALEX

Alex-ID: agm006192243 · Space group: P1 (#1)

Basic Information

Formula
Zn2(BH3)3
Alex-ID
agm006192243
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.19
ų
Cell a
5.4174
Å
Cell b
5.9915
Å
Cell c
4.8427
Å
α angle
96.14
°
β angle
69.99
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2(BH3)3
Zn
2.00 · 14.3%
B
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.0319
eV/atom
Corrected total energy
-52.1934
eV
Raw total energy
-52.1934
eV

Electronic Structure

Indirect band gap
2.0873
eV
Direct band gap
3.0198
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_690_spg1

Decomposition

Zn(BH4)2 B5H7 Zn

Computed at

2024-02-01 17:04:37

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: agm006192243).

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 agm006192243
data_agm006192243
_cell_length_a     5.41739
_cell_length_b     5.99148
_cell_length_c     4.84271
_cell_angle_alpha  96.14009
_cell_angle_beta   69.98821
_cell_angle_gamma  113.66443
_cell_volume       135.19127
_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 0.85366 0.34490 0.21344 1.00000
  Zn2 Zn 0.63012 0.43473 0.85848 1.00000
  B1 B 0.43358 0.77028 0.94827 1.00000
  B2 B 0.18484 0.14984 0.04783 1.00000
  B3 B 0.46241 0.11039 0.12311 1.00000
  H1 H 0.03046 0.96256 0.97459 1.00000
  H2 H 0.06793 0.21512 0.29759 1.00000
  H3 H 0.61398 0.00389 0.93564 1.00000
  H4 H 0.84609 0.51551 0.52478 1.00000
  H5 H 0.46366 0.74742 0.69016 1.00000
  H6 H 0.41212 0.05777 0.37683 1.00000
  H7 H 0.24262 0.30262 0.85149 1.00000
  H8 H 0.18641 0.69116 0.10864 1.00000
  H9 H 0.57213 0.69382 0.04914 1.00000
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