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MgZr(AlH4)2

Alexandria ALEX

Alex-ID: agm007621774 · Space group: C2/m (#12)

Basic Information

Formula
MgZr(AlH4)2
Alex-ID
agm007621774
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.35
ų
Cell a
8.9784
Å
Cell b
8.9784
Å
Cell c
5.9092
Å
α angle
55.80
°
β angle
55.80
°
γ angle
18.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr(AlH4)2
Mg
1.00 · 8.3%
Zr
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2763
eV/atom
Formation energy
-0.0141
eV/atom
Corrected total energy
-43.7209
eV
Raw total energy
-43.7209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
1.0173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2064_spg12

Decomposition

MgH2 ZrAl3 ZrH2 AlH3

Computed at

2024-02-10 17:44:47

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: agm007621774).

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 agm007621774
data_agm007621774
_cell_length_a     8.97843
_cell_length_b     8.97843
_cell_length_c     5.90921
_cell_angle_alpha  55.80087
_cell_angle_beta   55.80087
_cell_angle_gamma  18.98698
_cell_volume       127.35468
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.81736 0.81736 0.78271 1.00000
  Al2 Al 0.18264 0.18264 0.21729 1.00000
  H1 H 0.93424 0.93424 0.41737 1.00000
  H2 H 0.30409 0.04458 0.70178 1.00000
  H3 H 0.06576 0.06576 0.58263 1.00000
  H4 H 0.04458 0.30409 0.70178 1.00000
  H5 H 0.95542 0.69591 0.29822 1.00000
  H6 H 0.91751 0.91751 0.80843 1.00000
  H7 H 0.08249 0.08249 0.19157 1.00000
  H8 H 0.69591 0.95542 0.29822 1.00000
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