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MgZrH6

Alexandria ALEX

Alex-ID: agm079236722 · Space group: P-6 (#174)

Basic Information

Formula
MgZrH6
Alex-ID
agm079236722
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
70.39
ų
Cell a
5.0496
Å
Cell b
3.1717
Å
Cell c
5.0669
Å
α angle
90.00
°
β angle
119.85
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZrH6
Mg
1.00 · 12.5%
Zr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3757
eV/atom
Corrected total energy
-32.5868
eV
Raw total energy
-32.5868
eV

Electronic Structure

Indirect band gap
3.1511
eV
Direct band gap
3.5709
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

MgZrH6

Computed at

2025-06-26 08:59:52

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: agm079236722).

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 agm079236722
data_agm079236722
_cell_length_a     5.04957
_cell_length_b     3.17171
_cell_length_c     5.06689
_cell_angle_alpha  89.99520
_cell_angle_beta   119.84736
_cell_angle_gamma  90.01471
_cell_volume       70.38597
_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 0.16624 0.49997 0.58248 1.00000
  Zr1 Zr 0.83371 0.00001 0.91719 1.00000
  H1 H 0.79832 0.50001 0.14958 1.00000
  H2 H 0.60119 0.50006 0.65056 1.00000
  H3 H 0.42641 0.00013 0.86323 1.00000
  H4 H 0.18702 0.99987 0.32254 1.00000
  H5 H 0.10097 0.49997 0.95071 1.00000
  H6 H 0.88614 0.99998 0.56371 1.00000
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