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ZrAlH6

Alexandria ALEX

Alex-ID: agm007363033 · Space group: Pccm (#49)

Basic Information

Formula
ZrAlH6
Alex-ID
agm007363033
Elements
3
Sites
16
Space group
Pccm (#49)
Crystal system
orthorhombic
Volume
130.74
ų
Cell a
7.0640
Å
Cell b
3.8201
Å
Cell c
6.0581
Å
α angle
53.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlH6
Zr
2.00 · 12.5%
Al
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-65.6687
eV
Raw total energy
-65.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0703
eV
DOS at Fermi level
2.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1263_spg49

Decomposition

Zr4H15 AlH3 ZrH2

Computed at

2024-02-09 12:37:07

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: agm007363033).

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 agm007363033
data_agm007363033
_cell_length_a     7.06402
_cell_length_b     3.82006
_cell_length_c     6.05813
_cell_angle_alpha  53.10622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.74183
_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 0.24971 0.50000 0.50000 1.00000
  Zr2 Zr 0.75029 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66000 0.43207 0.83084 1.00000
  H2 H 0.66000 0.56793 0.16916 1.00000
  H3 H 0.15996 0.07889 0.18523 1.00000
  H4 H 0.15996 0.92111 0.81477 1.00000
  H5 H 0.34000 0.56793 0.16916 1.00000
  H6 H 0.34000 0.43207 0.83084 1.00000
  H7 H 0.84004 0.92111 0.81477 1.00000
  H8 H 0.84004 0.07889 0.18523 1.00000
  H9 H 0.50000 0.89050 0.34138 1.00000
  H10 H 0.50000 0.10950 0.65862 1.00000
  H11 H 0.00000 0.56022 0.67132 1.00000
  H12 H 0.00000 0.43978 0.32868 1.00000
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