Navigation

HEAS Data Platform · Materials Science Database

MgIr2

Alexandria ALEX

Alex-ID: agm005509565 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgIr2
Alex-ID
agm005509565
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
180.85
ų
Cell a
12.1034
Å
Cell b
12.1034
Å
Cell c
12.1034
Å
α angle
161.37
°
β angle
161.37
°
γ angle
26.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIr2
Mg
4.00 · 33.3%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-0.1230
eV/atom
Corrected total energy
-78.7425
eV
Raw total energy
-78.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Mg2Ir3 MgIr3

Computed at

2023-04-18 05:49:33

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: agm005509565).

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 agm005509565
data_agm005509565
_cell_length_a     12.10338
_cell_length_b     12.10338
_cell_length_c     12.10338
_cell_angle_alpha  161.37138
_cell_angle_beta   161.37138
_cell_angle_gamma  26.46358
_cell_volume       180.85115
_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 0.92034 0.92034 0.00000 1.00000
  Mg2 Mg 0.07966 0.07966 0.00000 1.00000
  Mg3 Mg 0.17034 0.67034 0.50000 1.00000
  Mg4 Mg 0.32966 0.82966 0.50000 1.00000
  Ir1 Ir 0.75278 0.75278 0.00000 1.00000
  Ir2 Ir 0.24722 0.24722 0.00000 1.00000
  Ir3 Ir 0.00278 0.50278 0.50000 1.00000
  Ir4 Ir 0.49722 0.99722 0.50000 1.00000
  Ir5 Ir 0.58496 0.58496 0.00000 1.00000
  Ir6 Ir 0.41504 0.41504 1.00000 1.00000
  Ir7 Ir 0.83496 0.33496 0.50000 1.00000
  Ir8 Ir 0.66504 0.16504 0.50000 1.00000
Get direct link