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MgCuIr

Alexandria ALEX

Alex-ID: agm005696471 · Space group: Imma (#74)

Basic Information

Formula
MgCuIr
Alex-ID
agm005696471
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
92.75
ų
Cell a
5.0967
Å
Cell b
5.0967
Å
Cell c
5.0967
Å
α angle
89.17
°
β angle
122.50
°
γ angle
118.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuIr
Mg
2.00 · 33.3%
Cu
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-30.3455
eV
Raw total energy
-30.3455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
4.5939
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Cu MgIr

Computed at

2023-06-17 19:21:12.350527

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: agm005696471).

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 agm005696471
data_agm005696471
_cell_length_a     5.09673
_cell_length_b     5.09673
_cell_length_c     5.09673
_cell_angle_alpha  89.16646
_cell_angle_beta   122.50117
_cell_angle_gamma  118.50469
_cell_volume       92.75216
_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 0.12057 0.87057 1.00000
  Mg2 Mg 0.75000 0.87943 0.12943 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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