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Mg6Cd2Ir

Alexandria ALEX

Alex-ID: agm017168708 · Space group: P-62m (#189)

Basic Information

Formula
Mg6Cd2Ir
Alex-ID
agm017168708
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
184.09
ų
Cell a
8.0681
Å
Cell b
8.0681
Å
Cell c
3.2656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Cd2Ir
Mg
6.00 · 66.7%
Cd
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.1861
eV/atom
Corrected total energy
-21.9507
eV
Raw total energy
-21.9507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

Mg44Ir7 MgCd Mg3Ir

Computed at

2024-12-08 15:22:39

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: agm017168708).

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 agm017168708
data_agm017168708
_cell_length_a     8.06814
_cell_length_b     8.06814
_cell_length_c     3.26557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.09295
_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 0.63963 0.63963 0.00000 1.00000
  Mg2 Mg 0.36037 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.36037 0.00000 1.00000
  Mg4 Mg 0.26340 0.26340 0.50000 1.00000
  Mg5 Mg 0.73660 0.00000 0.50000 1.00000
  Mg6 Mg 0.00000 0.73660 0.50000 1.00000
  Cd1 Cd 0.33333 0.66667 0.50000 1.00000
  Cd2 Cd 0.66667 0.33333 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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