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ZnBH4

Alexandria ALEX

Alex-ID: agm005771682 · Space group: Cmmm (#65)

Basic Information

Formula
ZnBH4
Alex-ID
agm005771682
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
46.94
ų
Cell a
5.5282
Å
Cell b
3.4042
Å
Cell c
3.8881
Å
α angle
88.82
°
β angle
115.38
°
γ angle
130.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBH4
Zn
1.00 · 16.7%
B
1.00 · 16.7%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4713
eV/atom
Formation energy
0.3330
eV/atom
Corrected total energy
-18.9167
eV
Raw total energy
-18.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2303_spg65

Decomposition

Zn(BH4)2 Zn

Computed at

2023-07-10 00:01:54.269441

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: agm005771682).

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 agm005771682
data_agm005771682
_cell_length_a     5.52821
_cell_length_b     3.40416
_cell_length_c     3.88806
_cell_angle_alpha  88.82073
_cell_angle_beta   115.38368
_cell_angle_gamma  130.14536
_cell_volume       46.93739
_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 0.50000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  H1 H 0.86681 0.14831 0.22777 1.00000
  H2 H 0.86096 0.57947 0.22777 1.00000
  H3 H 0.13904 0.42054 0.77223 1.00000
  H4 H 0.13319 0.85169 0.77223 1.00000
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