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Mg2HIr6

Alexandria ALEX

Alex-ID: agm006138441 · Space group: P1 (#1)

Basic Information

Formula
Mg2HIr6
Alex-ID
agm006138441
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.05
ų
Cell a
5.2660
Å
Cell b
5.5840
Å
Cell c
5.6111
Å
α angle
120.19
°
β angle
105.46
°
γ angle
105.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2HIr6
Mg
2.00 · 22.2%
H
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.1841
eV/atom
Corrected total energy
-61.2520
eV
Raw total energy
-61.2520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_323_spg12

Decomposition

MgIr7 MgIr3 Mg3(H6Ir)2

Computed at

2023-07-26 21:36:59.808092

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: agm006138441).

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 agm006138441
data_agm006138441
_cell_length_a     5.26595
_cell_length_b     5.58404
_cell_length_c     5.61112
_cell_angle_alpha  120.19279
_cell_angle_beta   105.45572
_cell_angle_gamma  105.11161
_cell_volume       121.04703
_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 0.34228 0.80342 0.11835 1.00000
  Mg2 Mg 0.33058 0.79722 0.60435 1.00000
  H1 H 0.66941 0.12825 0.10719 1.00000
  Ir1 Ir 0.33503 0.31966 0.12030 1.00000
  Ir2 Ir 0.82744 0.38180 0.01247 1.00000
  Ir3 Ir 0.33079 0.31709 0.61803 1.00000
  Ir4 Ir 0.84685 0.87645 0.02532 1.00000
  Ir5 Ir 0.82862 0.38371 0.53619 1.00000
  Ir6 Ir 0.84829 0.88637 0.53250 1.00000
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