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Mg3Ir4

Alexandria ALEX

Alex-ID: agm005487568 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3Ir4
Alex-ID
agm005487568
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.19
ų
Cell a
14.5247
Å
Cell b
14.5247
Å
Cell c
14.5247
Å
α angle
168.92
°
β angle
168.92
°
γ angle
15.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ir4
Mg
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-41.3225
eV
Raw total energy
-41.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
7.2070
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mg2Ir3 MgIr

Computed at

2023-03-20 07:51:22.069628

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: agm005487568).

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 agm005487568
data_agm005487568
_cell_length_a     14.52472
_cell_length_b     14.52472
_cell_length_c     14.52472
_cell_angle_alpha  168.91860
_cell_angle_beta   168.91860
_cell_angle_gamma  15.69608
_cell_volume       113.19458
_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 0.29679 0.29679 0.00000 1.00000
  Mg3 Mg 0.70321 0.70321 0.00000 1.00000
  Ir1 Ir 0.13460 0.13460 0.00000 1.00000
  Ir2 Ir 0.42787 0.42787 0.00000 1.00000
  Ir3 Ir 0.57213 0.57213 0.00000 1.00000
  Ir4 Ir 0.86540 0.86540 0.00000 1.00000
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