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Mg5(HIr)2

Alexandria ALEX

Alex-ID: agm007169877 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(HIr)2
Alex-ID
agm007169877
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.13
ų
Cell a
5.9316
Å
Cell b
5.9316
Å
Cell c
7.2631
Å
α angle
76.76
°
β angle
76.76
°
γ angle
31.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(HIr)2
Mg
5.00 · 55.6%
H
2.00 · 22.2%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.2986
eV/atom
Corrected total energy
-34.8621
eV
Raw total energy
-34.8621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3280
eV
DOS at Fermi level
1.7653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Mg2H2Ir Mg3Ir

Computed at

2024-03-15 15:16:35.882666

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: agm007169877).

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 agm007169877
data_agm007169877
_cell_length_a     5.93162
_cell_length_b     5.93162
_cell_length_c     7.26314
_cell_angle_alpha  76.76076
_cell_angle_beta   76.76076
_cell_angle_gamma  31.34731
_cell_volume       129.12636
_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 0.72186 0.72186 0.85399 1.00000
  Mg2 Mg 0.27814 0.27814 0.14601 1.00000
  Mg3 Mg 0.89474 0.89474 0.44024 1.00000
  Mg4 Mg 0.10526 0.10526 0.55976 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.70850 0.70850 0.34279 1.00000
  H2 H 0.29150 0.29150 0.65721 1.00000
  Ir1 Ir 0.58156 0.58156 0.25458 1.00000
  Ir2 Ir 0.41844 0.41844 0.74542 1.00000
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