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Mg2H2Ir

Alexandria ALEX

Alex-ID: agm006138337 · Space group: Cm (#8)

Basic Information

Formula
Mg2H2Ir
Alex-ID
agm006138337
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
128.65
ų
Cell a
5.5095
Å
Cell b
5.5098
Å
Cell c
4.6089
Å
α angle
91.34
°
β angle
88.64
°
γ angle
113.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H2Ir
Mg
4.00 · 40.0%
H
4.00 · 40.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-40.8723
eV
Raw total energy
-40.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2596
eV
DOS at Fermi level
1.0432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2442_spg8

Decomposition

Mg2H2Ir

Computed at

2023-07-26 21:10:28.391852

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: agm006138337).

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 agm006138337
data_agm006138337
_cell_length_a     5.50945
_cell_length_b     5.50977
_cell_length_c     4.60888
_cell_angle_alpha  91.34446
_cell_angle_beta   88.64335
_cell_angle_gamma  113.08257
_cell_volume       128.65413
_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 0.83486 0.82806 0.87982 1.00000
  Mg2 Mg 0.58668 0.08339 0.40986 1.00000
  Mg3 Mg 0.07634 0.57206 0.41020 1.00000
  Mg4 Mg 0.33072 0.32444 0.88051 1.00000
  H1 H 0.68886 0.47091 0.15657 1.00000
  H2 H 0.46212 0.69788 0.62511 1.00000
  H3 H 0.96312 0.19610 0.16616 1.00000
  H4 H 0.20787 0.95134 0.17074 1.00000
  Ir1 Ir 0.83293 0.32628 0.91764 1.00000
  Ir2 Ir 0.33338 0.82612 0.89685 1.00000
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