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Mg6HIr3

Alexandria ALEX

Alex-ID: agm006138693 · Space group: Cm (#8)

Basic Information

Formula
Mg6HIr3
Alex-ID
agm006138693
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
182.94
ų
Cell a
7.4956
Å
Cell b
5.4190
Å
Cell c
5.4171
Å
α angle
72.53
°
β angle
86.55
°
γ angle
116.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6HIr3
Mg
6.00 · 60.0%
H
1.00 · 10.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.3067
eV/atom
Corrected total energy
-42.4572
eV
Raw total energy
-42.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
3.8063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1011_spg8

Decomposition

Mg2H2Ir Mg3Ir MgIr

Computed at

2023-07-27 09:20:51.286967

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: agm006138693).

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 agm006138693
data_agm006138693
_cell_length_a     7.49565
_cell_length_b     5.41896
_cell_length_c     5.41705
_cell_angle_alpha  72.52779
_cell_angle_beta   86.54985
_cell_angle_gamma  116.48579
_cell_volume       182.93523
_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 0.97951 0.86795 0.17596 1.00000
  Mg2 Mg 0.64304 0.36385 0.98717 1.00000
  Mg3 Mg 0.31723 0.36768 0.32313 1.00000
  Mg4 Mg 0.97811 0.36387 0.67689 1.00000
  Mg5 Mg 0.64109 0.84395 0.50374 1.00000
  Mg6 Mg 0.31778 0.85384 0.83903 1.00000
  H1 H 0.13024 0.08292 0.73993 1.00000
  Ir1 Ir 0.65618 0.35648 0.48640 1.00000
  Ir2 Ir 0.96701 0.35985 0.17983 1.00000
  Ir3 Ir 0.30418 0.34693 0.82941 1.00000
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