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Mg6HIr

Alexandria ALEX

Alex-ID: agm006138686 · Space group: Fmm2 (#42)

Basic Information

Formula
Mg6HIr
Alex-ID
agm006138686
Elements
3
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
153.76
ų
Cell a
4.6325
Å
Cell b
7.8971
Å
Cell c
4.6327
Å
α angle
107.47
°
β angle
88.78
°
γ angle
107.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6HIr
Mg
6.00 · 75.0%
H
1.00 · 12.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-23.1793
eV
Raw total energy
-23.1793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
2.3839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_663_spg42

Decomposition

Mg2H4Ir Mg29Ir4 MgH2

Computed at

2023-07-26 21:40:21.806278

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: agm006138686).

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 agm006138686
data_agm006138686
_cell_length_a     4.63252
_cell_length_b     7.89706
_cell_length_c     4.63268
_cell_angle_alpha  107.46670
_cell_angle_beta   88.78063
_cell_angle_gamma  107.47589
_cell_volume       153.76006
_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 0.49000 0.81581 0.87918 1.00000
  Mg2 Mg 0.17114 0.14538 0.04807 1.00000
  Mg3 Mg 0.64866 0.14560 0.52459 1.00000
  Mg4 Mg 0.37235 0.54362 0.24827 1.00000
  Mg5 Mg 0.84908 0.54387 0.72611 1.00000
  Mg6 Mg 0.01743 0.87327 0.40710 1.00000
  H1 H 0.98756 0.34435 0.90914 1.00000
  Ir1 Ir 0.24530 0.34456 0.65166 1.00000
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