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Mg(HIr)2

Alexandria ALEX

Alex-ID: agm006138705 · Space group: Cc (#9)

Basic Information

Formula
Mg(HIr)2
Alex-ID
agm006138705
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
110.67
ų
Cell a
5.3564
Å
Cell b
5.3270
Å
Cell c
5.3350
Å
α angle
86.99
°
β angle
61.16
°
γ angle
117.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(HIr)2
Mg
2.00 · 20.0%
H
4.00 · 40.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2084
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-52.9076
eV
Raw total energy
-52.9076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
4.8901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_364_spg15

Decomposition

MgIr7 MgIr3 Mg3(H6Ir)2

Computed at

2023-07-26 21:18:18.846084

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: agm006138705).

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 agm006138705
data_agm006138705
_cell_length_a     5.35644
_cell_length_b     5.32697
_cell_length_c     5.33505
_cell_angle_alpha  86.99234
_cell_angle_beta   61.16353
_cell_angle_gamma  117.46928
_cell_volume       110.66711
_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 0.39682 0.62428 0.20462 1.00000
  Mg2 Mg 0.89722 0.31795 0.01163 1.00000
  H1 H 0.89226 0.18956 0.62613 1.00000
  H2 H 0.17844 0.70765 0.60707 1.00000
  H3 H 0.39428 0.23453 0.08061 1.00000
  H4 H 0.67857 0.50235 0.31329 1.00000
  Ir1 Ir 0.51884 0.89471 0.62760 1.00000
  Ir2 Ir 0.01906 0.86319 0.16080 1.00000
  Ir3 Ir 0.55447 0.40949 0.71289 1.00000
  Ir4 Ir 0.05338 0.98256 0.64091 1.00000
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