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Mg2H5Ir3

Alexandria ALEX

Alex-ID: agm006138409 · Space group: Cm (#8)

Basic Information

Formula
Mg2H5Ir3
Alex-ID
agm006138409
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.61
ų
Cell a
4.7806
Å
Cell b
2.9374
Å
Cell c
7.1689
Å
α angle
78.20
°
β angle
97.70
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5Ir3
Mg
2.00 · 20.0%
H
5.00 · 50.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.2053
eV/atom
Corrected total energy
-48.0243
eV
Raw total energy
-48.0243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
2.7920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_381_spg8

Decomposition

Mg3H5Ir2 MgIr3 Mg3(H6Ir)2

Computed at

2023-07-27 09:17:51.104087

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: agm006138409).

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 agm006138409
data_agm006138409
_cell_length_a     4.78064
_cell_length_b     2.93739
_cell_length_c     7.16888
_cell_angle_alpha  78.19754
_cell_angle_beta   97.69535
_cell_angle_gamma  89.97384
_cell_volume       97.61372
_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 0.63651 0.02975 0.73926 1.00000
  Mg2 Mg 0.23387 0.85105 0.09638 1.00000
  H1 H 0.66911 0.83574 0.12515 1.00000
  H2 H 0.92720 0.26132 0.27441 1.00000
  H3 H 0.44500 0.44962 0.89771 1.00000
  H4 H 0.81233 0.59227 0.61310 1.00000
  H5 H 0.95924 0.42918 0.93873 1.00000
  Ir1 Ir 0.27085 0.18833 0.42127 1.00000
  Ir2 Ir 0.74725 0.71965 0.35870 1.00000
  Ir3 Ir 0.13714 0.52170 0.75359 1.00000
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