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Mg2Ir

Alexandria ALEX

Alex-ID: agm005458181 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ir
Alex-ID
agm005458181
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.69
ų
Cell a
5.2873
Å
Cell b
5.2873
Å
Cell c
7.5256
Å
α angle
69.87
°
β angle
69.87
°
γ angle
32.56
°

Composition

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

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.2260
eV/atom
Corrected total energy
-25.4562
eV
Raw total energy
-25.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.0919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg3Ir MgIr

Computed at

2023-03-21 11:04:28.461953

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: agm005458181).

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 agm005458181
data_agm005458181
_cell_length_a     5.28729
_cell_length_b     5.28729
_cell_length_c     7.52557
_cell_angle_alpha  69.87361
_cell_angle_beta   69.87361
_cell_angle_gamma  32.55825
_cell_volume       105.69370
_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 0.65735 0.65735 0.91848 1.00000
  Mg2 Mg 0.99547 0.99547 0.31550 1.00000
  Mg3 Mg 0.00453 0.00453 0.68450 1.00000
  Mg4 Mg 0.34265 0.34265 0.08152 1.00000
  Ir1 Ir 0.29580 0.29580 0.61474 1.00000
  Ir2 Ir 0.70420 0.70420 0.38526 1.00000
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