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MgIr2

Alexandria ALEX

Alex-ID: agm005503772 · Space group: P-62m (#189)

Basic Information

Formula
MgIr2
Alex-ID
agm005503772
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
135.27
ų
Cell a
7.5336
Å
Cell b
7.5336
Å
Cell c
2.7522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIr2
Mg
3.00 · 33.3%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3669
eV/atom
Formation energy
0.0625
eV/atom
Corrected total energy
-57.3875
eV
Raw total energy
-57.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.9132
Total magnetisation
0.0051
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Mg2Ir3 MgIr3

Computed at

2023-03-19 13:40:34.835929

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: agm005503772).

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 agm005503772
data_agm005503772
_cell_length_a     7.53356
_cell_length_b     7.53356
_cell_length_c     2.75218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       135.27182
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.50000 1.00000
  Mg3 Mg 0.33333 0.66667 0.50000 1.00000
  Ir1 Ir 0.00000 0.69251 0.50000 1.00000
  Ir2 Ir 0.30749 0.30749 0.50000 1.00000
  Ir3 Ir 0.69251 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.35858 0.00000 1.00000
  Ir5 Ir 0.64142 0.64142 0.00000 1.00000
  Ir6 Ir 0.35858 0.00000 0.00000 1.00000
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