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Zr(AlH2)4

Alexandria ALEX

Alex-ID: agm007339205 · Space group: C2/m (#12)

Basic Information

Formula
Zr(AlH2)4
Alex-ID
agm007339205
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.26
ų
Cell a
5.5578
Å
Cell b
5.5578
Å
Cell c
6.5758
Å
α angle
56.04
°
β angle
56.04
°
γ angle
80.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(AlH2)4
Zr
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3079
eV/atom
Formation energy
0.0710
eV/atom
Corrected total energy
-48.5258
eV
Raw total energy
-48.5258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
2.3998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_480_spg12

Decomposition

ZrAl3 AlH3 ZrH2

Computed at

2024-02-08 17:57:31

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: agm007339205).

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 agm007339205
data_agm007339205
_cell_length_a     5.55785
_cell_length_b     5.55785
_cell_length_c     6.57581
_cell_angle_alpha  56.03723
_cell_angle_beta   56.03723
_cell_angle_gamma  80.80653
_cell_volume       136.26171
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.50000 0.00000 1.00000
  H1 H 0.78812 0.78812 0.77861 1.00000
  H2 H 0.21188 0.21188 0.22139 1.00000
  H3 H 0.38357 0.69564 0.72534 1.00000
  H4 H 0.30436 0.61643 0.27466 1.00000
  H5 H 0.61643 0.30436 0.27466 1.00000
  H6 H 0.80426 0.80426 0.37962 1.00000
  H7 H 0.19574 0.19574 0.62038 1.00000
  H8 H 0.69564 0.38357 0.72534 1.00000
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