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Mg4H2Ir

Alexandria ALEX

Alex-ID: agm096282896 · Space group: Cm (#8)

Basic Information

Formula
Mg4H2Ir
Alex-ID
agm096282896
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.75
ų
Cell a
3.0910
Å
Cell b
4.1590
Å
Cell c
8.2240
Å
α angle
103.87
°
β angle
100.68
°
γ angle
90.00
°

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
0.1774
eV/atom
Formation energy
-0.1553
eV/atom
Corrected total energy
-22.8060
eV
Raw total energy
-22.8060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Mg2H4Ir Mg44Ir7 Mg3Ir

Computed at

2025-04-10 19:17:24

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: agm096282896).

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 agm096282896
data_agm096282896
_cell_length_a     3.09096
_cell_length_b     4.15900
_cell_length_c     8.22404
_cell_angle_alpha  103.86767
_cell_angle_beta   100.68266
_cell_angle_gamma  90.00206
_cell_volume       100.75223
_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 0.93671 0.41916 0.80329 1.00000
  Mg2 Mg 0.71413 0.17550 0.35339 1.00000
  Mg3 Mg 0.33048 0.80055 0.58933 1.00000
  Mg4 Mg 0.11572 0.57845 0.15162 1.00000
  H1 H 0.06652 0.02763 0.06795 1.00000
  H2 H 0.82275 0.49856 0.57420 1.00000
  Ir1 Ir 0.51370 0.00014 0.96022 1.00000
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