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Mg4H2Ir

Alexandria ALEX

Alex-ID: agm006138552 · Space group: Cm (#8)

Basic Information

Formula
Mg4H2Ir
Alex-ID
agm006138552
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
102.42
ų
Cell a
5.3589
Å
Cell b
5.3827
Å
Cell c
4.5465
Å
α angle
114.70
°
β angle
64.97
°
γ angle
115.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4H2Ir
Mg
4.00 · 57.1%
H
2.00 · 28.6%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-23.3793
eV
Raw total energy
-23.3793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2127_spg8

Decomposition

Mg2H4Ir Mg44Ir7 Mg3Ir

Computed at

2023-07-26 21:14:11.078164

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: agm006138552).

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 agm006138552
data_agm006138552
_cell_length_a     5.35892
_cell_length_b     5.38270
_cell_length_c     4.54654
_cell_angle_alpha  114.69837
_cell_angle_beta   64.97369
_cell_angle_gamma  115.91666
_cell_volume       102.42381
_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 0.07212 0.82177 0.46535 1.00000
  Mg2 Mg 0.61132 0.11552 0.83997 1.00000
  Mg3 Mg 0.04282 0.24003 0.18554 1.00000
  Mg4 Mg 0.44671 0.47407 0.60057 1.00000
  H1 H 0.95982 0.75774 0.98658 1.00000
  H2 H 0.05601 0.21602 0.66569 1.00000
  Ir1 Ir 0.60812 0.73080 0.14750 1.00000
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