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Zr(BH4)3

Alexandria ALEX

Alex-ID: agm006403159 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Zr(BH4)3
Alex-ID
agm006403159
Elements
3
Sites
32
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
268.93
ų
Cell a
7.2978
Å
Cell b
7.2978
Å
Cell c
5.8308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(BH4)3
Zr
2.00 · 6.3%
B
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.1576
eV/atom
Corrected total energy
-139.9570
eV
Raw total energy
-139.9570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7858
Total magnetisation
2.0029
μB

Additional Information

Prototype ID

AB3C12_33_spg173

Decomposition

Zr(BH4)4 ZrB2 ZrH2

Computed at

2025-04-28 14:41:30

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: agm006403159).

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 agm006403159
data_agm006403159
_cell_length_a     7.29779
_cell_length_b     7.29779
_cell_length_c     5.83084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       268.93288
_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
  Zr1 Zr 0.33333 0.66667 0.25000 1.00000
  Zr2 Zr 0.66667 0.33333 0.75000 1.00000
  B1 B 0.37266 0.42426 0.75000 1.00000
  B2 B 0.57574 0.94841 0.75000 1.00000
  B3 B 0.05159 0.62734 0.75000 1.00000
  B4 B 0.94841 0.37266 0.25000 1.00000
  B5 B 0.42426 0.05159 0.25000 1.00000
  B6 B 0.62734 0.57574 0.25000 1.00000
  H1 H 0.33590 0.23821 0.75000 1.00000
  H2 H 0.43562 0.44676 0.25000 1.00000
  H3 H 0.29430 0.45387 0.57748 1.00000
  H4 H 0.29430 0.45387 0.92252 1.00000
  H5 H 0.01114 0.56438 0.25000 1.00000
  H6 H 0.54613 0.84043 0.92252 1.00000
  H7 H 0.54613 0.84043 0.57748 1.00000
  H8 H 0.76179 0.09768 0.75000 1.00000
  H9 H 0.15957 0.70570 0.57748 1.00000
  H10 H 0.15957 0.70570 0.92252 1.00000
  H11 H 0.09768 0.33590 0.25000 1.00000
  H12 H 0.44676 0.01114 0.75000 1.00000
  H13 H 0.55324 0.98886 0.25000 1.00000
  H14 H 0.90232 0.66410 0.75000 1.00000
  H15 H 0.84043 0.29430 0.07748 1.00000
  H16 H 0.84043 0.29430 0.42252 1.00000
  H17 H 0.23821 0.90232 0.25000 1.00000
  H18 H 0.45387 0.15957 0.42252 1.00000
  H19 H 0.45387 0.15957 0.07748 1.00000
  H20 H 0.98886 0.43562 0.75000 1.00000
  H21 H 0.70570 0.54613 0.42252 1.00000
  H22 H 0.70570 0.54613 0.07748 1.00000
  H23 H 0.56438 0.55324 0.75000 1.00000
  H24 H 0.66410 0.76179 0.25000 1.00000
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