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Mg2H5Ir2

Alexandria ALEX

Alex-ID: agm007079342 · Space group: P-1 (#2)

Basic Information

Formula
Mg2H5Ir2
Alex-ID
agm007079342
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
89.25
ų
Cell a
4.6615
Å
Cell b
4.1665
Å
Cell c
5.0114
Å
α angle
70.90
°
β angle
80.21
°
γ angle
77.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5Ir2
Mg
2.00 · 22.2%
H
5.00 · 55.6%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.2296
eV/atom
Corrected total energy
-39.1761
eV
Raw total energy
-39.1761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

Mg3H5Ir2 MgIr3 Mg3(H6Ir)2

Computed at

2024-08-14 02:38:20.904059

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: agm007079342).

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 agm007079342
data_agm007079342
_cell_length_a     4.66153
_cell_length_b     4.16650
_cell_length_c     5.01138
_cell_angle_alpha  70.89699
_cell_angle_beta   80.20859
_cell_angle_gamma  77.42694
_cell_volume       89.25014
_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 0.67801 0.37073 0.73878 1.00000
  Mg2 Mg 0.32199 0.62927 0.26122 1.00000
  H1 H 0.51454 0.85221 0.86466 1.00000
  H2 H 0.48546 0.14779 0.13534 1.00000
  H3 H 0.96860 0.75958 0.62262 1.00000
  H4 H 0.03140 0.24042 0.37738 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.76033 0.03766 0.32647 1.00000
  Ir2 Ir 0.23967 0.96234 0.67353 1.00000
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