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MgZr(AlH4)2

Alexandria ALEX

Alex-ID: agm007456528 · Space group: C2/m (#12)

Basic Information

Formula
MgZr(AlH4)2
Alex-ID
agm007456528
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.16
ų
Cell a
5.7372
Å
Cell b
5.7372
Å
Cell c
5.3113
Å
α angle
58.25
°
β angle
58.25
°
γ angle
41.16
°

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
0.2244
eV/atom
Formation energy
-0.0660
eV/atom
Corrected total energy
-44.3440
eV
Raw total energy
-44.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1246
eV
DOS at Fermi level
1.0274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1168_spg12

Decomposition

MgH2 ZrAl3 ZrH2 AlH3

Computed at

2024-02-09 06:12:19

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: agm007456528).

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 agm007456528
data_agm007456528
_cell_length_a     5.73717
_cell_length_b     5.73717
_cell_length_c     5.31128
_cell_angle_alpha  58.25277
_cell_angle_beta   58.25277
_cell_angle_gamma  41.15769
_cell_volume       95.16404
_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 0.73637 0.73637 0.77161 1.00000
  Al2 Al 0.26363 0.26363 0.22839 1.00000
  H1 H 0.07907 0.07907 0.28459 1.00000
  H2 H 0.26940 0.26940 0.83157 1.00000
  H3 H 0.92093 0.92093 0.71541 1.00000
  H4 H 0.73060 0.73060 0.16843 1.00000
  H5 H 0.87557 0.38663 0.61562 1.00000
  H6 H 0.12443 0.61337 0.38438 1.00000
  H7 H 0.38663 0.87557 0.61562 1.00000
  H8 H 0.61337 0.12443 0.38438 1.00000
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