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MgGa5Ir6

Alexandria ALEX

Alex-ID: agm006100424 · Space group: Cmmm (#65)

Basic Information

Formula
MgGa5Ir6
Alex-ID
agm006100424
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
171.75
ų
Cell a
4.3310
Å
Cell b
6.1021
Å
Cell c
6.8482
Å
α angle
90.00
°
β angle
108.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa5Ir6
Mg
1.00 · 8.3%
Ir
6.00 · 50.0%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.4523
eV/atom
Corrected total energy
-75.3348
eV
Raw total energy
-75.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

MgGa5Ir6

Computed at

2023-08-31 22:56:46.487496

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: agm006100424).

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 agm006100424
data_agm006100424
_cell_length_a     4.33096
_cell_length_b     6.10208
_cell_length_c     6.84817
_cell_angle_alpha  90.00002
_cell_angle_beta   108.38226
_cell_angle_gamma  90.00003
_cell_volume       171.74753
_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 0.82959 0.74837 0.65937 1.00000
  Ir2 Ir 0.82959 0.25162 0.65937 1.00000
  Ir3 Ir 0.50000 0.25905 1.00000 1.00000
  Ir4 Ir 0.50000 0.74095 0.00000 1.00000
  Ir5 Ir 0.17041 0.74838 0.34063 1.00000
  Ir6 Ir 0.17041 0.25163 0.34063 1.00000
  Ga1 Ga 0.66641 0.50000 0.33258 1.00000
  Ga2 Ga 0.33818 1.00000 0.67674 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.66182 0.00000 0.32326 1.00000
  Ga5 Ga 0.33359 0.50000 0.66742 1.00000
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