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ZrAl2ZnH6

Alexandria ALEX

Alex-ID: agm007707490 · Space group: C2/c (#15)

Basic Information

Formula
ZrAl2ZnH6
Alex-ID
agm007707490
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.50
ų
Cell a
5.6277
Å
Cell b
5.6277
Å
Cell c
6.3536
Å
α angle
79.14
°
β angle
79.14
°
γ angle
95.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2ZnH6
Zr
2.00 · 10.0%
Al
4.00 · 20.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
-0.0731
eV/atom
Corrected total energy
-74.9742
eV
Raw total energy
-74.9742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
1.8425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Al3Zn4 AlH3 ZrH2 Zn

Computed at

2024-06-24 12:02:21.923459

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: agm007707490).

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 agm007707490
data_agm007707490
_cell_length_a     5.62775
_cell_length_b     5.62775
_cell_length_c     6.35364
_cell_angle_alpha  79.13947
_cell_angle_beta   79.13947
_cell_angle_gamma  95.01063
_cell_volume       192.50493
_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 0.40554 0.59446 0.75000 1.00000
  Zr2 Zr 0.59446 0.40554 0.25000 1.00000
  Al1 Al 0.08042 0.28865 0.16312 1.00000
  Al2 Al 0.71135 0.91958 0.33688 1.00000
  Al3 Al 0.91958 0.71135 0.83688 1.00000
  Al4 Al 0.28865 0.08042 0.66312 1.00000
  Zn1 Zn 0.81892 0.18108 0.75000 1.00000
  Zn2 Zn 0.18108 0.81892 0.25000 1.00000
  H1 H 0.49528 0.93003 0.82089 1.00000
  H2 H 0.06997 0.50472 0.67911 1.00000
  H3 H 0.50472 0.06997 0.17911 1.00000
  H4 H 0.93003 0.49528 0.32089 1.00000
  H5 H 0.25781 0.24397 0.88491 1.00000
  H6 H 0.75603 0.74219 0.61509 1.00000
  H7 H 0.74219 0.75603 0.11509 1.00000
  H8 H 0.24397 0.25781 0.38491 1.00000
  H9 H 0.56510 0.33799 0.59045 1.00000
  H10 H 0.66201 0.43490 0.90955 1.00000
  H11 H 0.43490 0.66201 0.40955 1.00000
  H12 H 0.33799 0.56510 0.09045 1.00000
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