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Mg2H2Ir5

Alexandria ALEX

Alex-ID: agm006138352 · Space group: C2/m (#12)

Basic Information

Formula
Mg2H2Ir5
Alex-ID
agm006138352
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.05
ų
Cell a
6.3037
Å
Cell b
4.0063
Å
Cell c
4.8773
Å
α angle
65.74
°
β angle
82.22
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H2Ir5
Mg
2.00 · 22.2%
H
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
-0.0647
eV/atom
Corrected total energy
-54.5556
eV
Raw total energy
-54.5556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2742
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_923_spg12

Decomposition

MgIr7 MgIr3 Mg3(H6Ir)2

Computed at

2023-07-27 09:12:27.680527

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: agm006138352).

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 agm006138352
data_agm006138352
_cell_length_a     6.30373
_cell_length_b     4.00629
_cell_length_c     4.87730
_cell_angle_alpha  65.73957
_cell_angle_beta   82.22234
_cell_angle_gamma  89.98246
_cell_volume       111.05432
_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 0.28666 0.49935 0.97575 1.00000
  Mg2 Mg 0.77151 0.63733 0.70045 1.00000
  H1 H 0.52924 0.86328 0.83834 1.00000
  H2 H 0.52901 0.27348 0.83776 1.00000
  Ir1 Ir 0.44802 0.22883 0.51722 1.00000
  Ir2 Ir 0.61024 0.90795 0.15886 1.00000
  Ir3 Ir 0.16924 0.78674 0.40170 1.00000
  Ir4 Ir 0.88901 0.35003 0.27441 1.00000
  Ir5 Ir 0.02913 0.06838 0.83804 1.00000
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