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HEAS Data Platform · Materials Science Database

MgIr6Ru

Alexandria ALEX

Alex-ID: agm005757585 · Space group: P4/mmm (#123)

Basic Information

Formula
MgIr6Ru
Alex-ID
agm005757585
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.75
ų
Cell a
3.8711
Å
Cell b
3.8711
Å
Cell c
7.7909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIr6Ru
Mg
1.00 · 12.5%
Ir
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-64.9329
eV
Raw total energy
-64.9329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
8.5135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

MgIr7 IrRu MgIr3

Computed at

2023-07-24 23:15:48.152031

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: agm005757585).

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 agm005757585
data_agm005757585
_cell_length_a     3.87109
_cell_length_b     3.87109
_cell_length_c     7.79092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.74985
_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
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.25745 1.00000
  Ir4 Ir 0.50000 0.00000 0.74255 1.00000
  Ir5 Ir 0.00000 0.50000 0.25745 1.00000
  Ir6 Ir 0.00000 0.50000 0.74255 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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