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Mg4Ir3

Alexandria ALEX

Alex-ID: agm005488028 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Ir3
Alex-ID
agm005488028
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.84
ų
Cell a
12.2055
Å
Cell b
12.2055
Å
Cell c
12.2055
Å
α angle
165.31
°
β angle
165.31
°
γ angle
20.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Ir3
Mg
4.00 · 57.1%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
-0.1530
eV/atom
Corrected total energy
-34.0326
eV
Raw total energy
-34.0326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8824
Total magnetisation
0.0085
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mg3Ir MgIr

Computed at

2023-03-18 00:06:07.737630

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: agm005488028).

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 agm005488028
data_agm005488028
_cell_length_a     12.20549
_cell_length_b     12.20549
_cell_length_c     12.20549
_cell_angle_alpha  165.31456
_cell_angle_beta   165.31456
_cell_angle_gamma  20.82601
_cell_volume       116.84326
_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 0.15091 0.15091 0.00000 1.00000
  Mg2 Mg 0.43887 0.43887 0.00000 1.00000
  Mg3 Mg 0.56113 0.56113 0.00000 1.00000
  Mg4 Mg 0.84909 0.84909 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.28472 0.28472 0.00000 1.00000
  Ir3 Ir 0.71528 0.71528 0.00000 1.00000
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