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Mg2H5Ir2

Alexandria ALEX

Alex-ID: agm006138397 · Space group: Cm (#8)

Basic Information

Formula
Mg2H5Ir2
Alex-ID
agm006138397
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.21
ų
Cell a
3.5001
Å
Cell b
8.3276
Å
Cell c
3.0269
Å
α angle
100.55
°
β angle
90.00
°
γ angle
103.63
°

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
0.1264
eV/atom
Formation energy
-0.2778
eV/atom
Corrected total energy
-39.6104
eV
Raw total energy
-39.6104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_934_spg8

Decomposition

Mg3H5Ir2 MgIr3 Mg3(H6Ir)2

Computed at

2023-07-27 09:20:56.773770

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: agm006138397).

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 agm006138397
data_agm006138397
_cell_length_a     3.50012
_cell_length_b     8.32764
_cell_length_c     3.02693
_cell_angle_alpha  100.55167
_cell_angle_beta   90.00257
_cell_angle_gamma  103.63429
_cell_volume       84.20590
_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 0.06400 0.25750 0.15643 1.00000
  Mg2 Mg 0.29266 0.71291 0.38181 1.00000
  H1 H 0.97411 0.03558 0.54516 1.00000
  H2 H 0.43783 0.96457 0.00865 1.00000
  H3 H 0.80333 0.68553 0.86922 1.00000
  H4 H 0.46587 0.48806 0.27103 1.00000
  H5 H 0.58665 0.25283 0.65317 1.00000
  Ir1 Ir 0.68756 0.46303 0.75847 1.00000
  Ir2 Ir 0.91057 0.91836 0.98574 1.00000
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