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MgIr4Au

Alexandria ALEX

Alex-ID: agm005458210 · Space group: F-43m (#216)

Basic Information

Formula
MgIr4Au
Alex-ID
agm005458210
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
100.60
ų
Cell a
5.2204
Å
Cell b
5.2204
Å
Cell c
5.2204
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIr4Au
Mg
1.00 · 16.7%
Ir
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4347
eV/atom
Formation energy
0.2136
eV/atom
Corrected total energy
-39.0345
eV
Raw total energy
-39.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5025
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

MgIr7 Mg2Au3 MgAu3

Computed at

2023-03-21 12:10:40.757186

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: agm005458210).

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 agm005458210
data_agm005458210
_cell_length_a     5.22041
_cell_length_b     5.22041
_cell_length_c     5.22041
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       100.60046
_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 0.25000 0.25000 0.25000 1.00000
  Ir1 Ir 0.62480 0.62480 0.12559 1.00000
  Ir2 Ir 0.62480 0.12559 0.62480 1.00000
  Ir3 Ir 0.62480 0.62480 0.62480 1.00000
  Ir4 Ir 0.12559 0.62480 0.62480 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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