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Mg4H3Ir2

Alexandria ALEX

Alex-ID: agm006138570 · Space group: C2 (#5)

Basic Information

Formula
Mg4H3Ir2
Alex-ID
agm006138570
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
122.65
ų
Cell a
4.6885
Å
Cell b
4.5932
Å
Cell c
7.4112
Å
α angle
67.31
°
β angle
90.00
°
γ angle
59.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4H3Ir2
Mg
4.00 · 44.4%
H
3.00 · 33.3%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-36.9607
eV
Raw total energy
-36.9607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1399_spg5

Decomposition

Mg2H2Ir Mg3Ir MgIr

Computed at

2023-07-27 09:15:43.602828

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: agm006138570).

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 agm006138570
data_agm006138570
_cell_length_a     4.68853
_cell_length_b     4.59319
_cell_length_c     7.41120
_cell_angle_alpha  67.31352
_cell_angle_beta   89.99971
_cell_angle_gamma  59.29914
_cell_volume       122.65330
_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 0.28683 0.64913 0.15625 1.00000
  Mg2 Mg 0.44271 0.40275 0.65886 1.00000
  Mg3 Mg 0.97580 0.27132 0.41647 1.00000
  Mg4 Mg 0.88547 0.51713 0.91362 1.00000
  H1 H 0.46398 0.87796 0.66985 1.00000
  H2 H 0.38148 0.04252 0.90232 1.00000
  H3 H 0.86984 0.96072 0.28595 1.00000
  Ir1 Ir 0.59537 0.02280 0.08757 1.00000
  Ir2 Ir 0.65800 0.89778 0.48456 1.00000
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