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Mg5HIr3

Alexandria ALEX

Alex-ID: agm006138673 · Space group: Pm (#6)

Basic Information

Formula
Mg5HIr3
Alex-ID
agm006138673
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
132.67
ų
Cell a
4.5479
Å
Cell b
4.5809
Å
Cell c
6.3715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5HIr3
Mg
5.00 · 55.6%
H
1.00 · 11.1%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.2956
eV/atom
Corrected total energy
-40.4563
eV
Raw total energy
-40.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1343
eV
DOS at Fermi level
3.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

Mg2H2Ir Mg3Ir MgIr

Computed at

2023-07-26 21:37:59.632767

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: agm006138673).

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 agm006138673
data_agm006138673
_cell_length_a     4.54794
_cell_length_b     4.58095
_cell_length_c     6.37152
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99992
_cell_angle_gamma  91.93944
_cell_volume       132.66756
_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 0.95588 0.68456 0.39998 1.00000
  Mg2 Mg 0.97199 0.15325 0.67431 1.00000
  Mg3 Mg 0.46887 0.61360 0.12707 1.00000
  Mg4 Mg 0.46887 0.61360 0.67289 1.00000
  Mg5 Mg 0.97199 0.15325 0.12564 1.00000
  H1 H 0.23284 0.35303 0.39997 1.00000
  Ir1 Ir 0.48618 0.09567 0.39998 1.00000
  Ir2 Ir 0.97055 0.64894 0.89998 1.00000
  Ir3 Ir 0.47257 0.11421 0.89998 1.00000
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