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Mg3(SiIr)2

Alexandria ALEX

Alex-ID: agm009153333 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg3(SiIr)2
Alex-ID
agm009153333
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.96
ų
Cell a
7.6216
Å
Cell b
7.6216
Å
Cell c
7.6216
Å
α angle
32.39
°
β angle
32.39
°
γ angle
32.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(SiIr)2
Mg
3.00 · 42.9%
Si
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.5304
eV/atom
Corrected total energy
-37.0647
eV
Raw total energy
-37.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_546_spg12

Decomposition

MgSiIr Mg2SiIr

Computed at

2024-04-22 17:21:55.159889

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: agm009153333).

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 agm009153333
data_agm009153333
_cell_length_a     7.62159
_cell_length_b     7.62159
_cell_length_c     7.62159
_cell_angle_alpha  32.39169
_cell_angle_beta   32.39169
_cell_angle_gamma  32.39169
_cell_volume       112.95663
_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
  Mg2 Mg 0.13308 0.13308 0.13308 1.00000
  Mg3 Mg 0.86692 0.86692 0.86692 1.00000
  Si1 Si 0.39637 0.39637 0.39637 1.00000
  Si2 Si 0.60363 0.60363 0.60363 1.00000
  Ir1 Ir 0.26432 0.26432 0.26432 1.00000
  Ir2 Ir 0.73568 0.73568 0.73568 1.00000
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