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Mg2ZrAlH8

Alexandria ALEX

Alex-ID: agm007431973 · Space group: P2/m (#10)

Basic Information

Formula
Mg2ZrAlH8
Alex-ID
agm007431973
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
109.49
ų
Cell a
4.0328
Å
Cell b
4.7139
Å
Cell c
5.7601
Å
α angle
90.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZrAlH8
Mg
2.00 · 16.7%
Zr
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-0.1036
eV/atom
Corrected total energy
-42.6444
eV
Raw total energy
-42.6444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
1.9492
Total magnetisation
0.6112
μB

Additional Information

Prototype ID

ABC2D8_1676_spg2

Decomposition

MgH2 ZrAl3 ZrH2 AlH3

Computed at

2024-02-08 00:48:47

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: agm007431973).

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 agm007431973
data_agm007431973
_cell_length_a     4.03277
_cell_length_b     4.71390
_cell_length_c     5.76007
_cell_angle_alpha  90.79335
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.48897
_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 0.50000 0.49566 0.75041 1.00000
  Mg2 Mg 0.50000 0.50434 0.24959 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.29065 0.28879 1.00000
  H2 H 0.25853 0.13664 0.70457 1.00000
  H3 H 0.25853 0.86336 0.29543 1.00000
  H4 H 0.00000 0.70935 0.71121 1.00000
  H5 H 0.74147 0.86336 0.29543 1.00000
  H6 H 0.74147 0.13664 0.70457 1.00000
  H7 H 0.50000 0.20651 0.02514 1.00000
  H8 H 0.50000 0.79349 0.97486 1.00000
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