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Mg5H4Ir

Alexandria ALEX

Alex-ID: agm006138652 · Space group: Cm (#8)

Basic Information

Formula
Mg5H4Ir
Alex-ID
agm006138652
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.44
ų
Cell a
4.9482
Å
Cell b
4.9486
Å
Cell c
5.6322
Å
α angle
92.56
°
β angle
87.43
°
γ angle
72.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5H4Ir
Mg
5.00 · 50.0%
H
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.2388
eV/atom
Corrected total energy
-32.1810
eV
Raw total energy
-32.1810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_396_spg8

Decomposition

Mg2H4Ir Mg29Ir4 MgH2

Computed at

2023-07-26 21:31:25.646229

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: agm006138652).

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 agm006138652
data_agm006138652
_cell_length_a     4.94817
_cell_length_b     4.94857
_cell_length_c     5.63219
_cell_angle_alpha  92.56132
_cell_angle_beta   87.43441
_cell_angle_gamma  72.90131
_cell_volume       131.44203
_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 0.06812 0.71993 0.11850 1.00000
  Mg2 Mg 0.76087 0.80839 0.56420 1.00000
  Mg3 Mg 0.98054 0.21540 0.81318 1.00000
  Mg4 Mg 0.47615 0.12783 0.11795 1.00000
  Mg5 Mg 0.38741 0.43487 0.56372 1.00000
  H1 H 0.20106 0.99508 0.40324 1.00000
  H2 H 0.08384 0.76494 0.77754 1.00000
  H3 H 0.43077 0.11228 0.77728 1.00000
  H4 H 0.67830 0.51788 0.18903 1.00000
  Ir1 Ir 0.92661 0.26942 0.32106 1.00000
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