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Mg2Ir

Alexandria ALEX

Alex-ID: agm005458196 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ir
Alex-ID
agm005458196
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.51
ų
Cell a
5.6806
Å
Cell b
5.6806
Å
Cell c
6.6983
Å
α angle
71.38
°
β angle
71.38
°
γ angle
31.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ir
Mg
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
-0.1871
eV/atom
Corrected total energy
-25.2232
eV
Raw total energy
-25.2232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1070
eV
DOS at Fermi level
1.8393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2622_spg8

Decomposition

Mg3Ir MgIr

Computed at

2023-03-21 11:05:14.112213

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: agm005458196).

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 agm005458196
data_agm005458196
_cell_length_a     5.68058
_cell_length_b     5.68058
_cell_length_c     6.69833
_cell_angle_alpha  71.38189
_cell_angle_beta   71.38189
_cell_angle_gamma  31.15787
_cell_volume       105.51376
_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 0.63883 0.63883 0.22251 1.00000
  Mg2 Mg 0.93808 0.93808 0.52305 1.00000
  Mg3 Mg 0.63894 0.63894 0.72199 1.00000
  Mg4 Mg 0.33940 0.33940 0.92175 1.00000
  Ir1 Ir 0.98428 0.98428 0.08308 1.00000
  Ir2 Ir 0.29380 0.29380 0.36096 1.00000
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