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MgSi2Ir3

Alexandria ALEX

Alex-ID: agm005773837 · Space group: C2/m (#12)

Basic Information

Formula
MgSi2Ir3
Alex-ID
agm005773837
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.04
ų
Cell a
3.9846
Å
Cell b
8.3896
Å
Cell c
9.2874
Å
α angle
111.14
°
β angle
90.00
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSi2Ir3
Mg
3.00 · 16.7%
Si
6.00 · 33.3%
Ir
9.00 · 50.0%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.5422
eV/atom
Corrected total energy
-126.8310
eV
Raw total energy
-126.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2077_spg12

Decomposition

MgSiIr Mg2SiIr3 Mg(Si2Ir3)2

Computed at

2023-08-22 17:36:46.174914

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: agm005773837).

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 agm005773837
data_agm005773837
_cell_length_a     3.98463
_cell_length_b     8.38957
_cell_length_c     9.28736
_cell_angle_alpha  111.13666
_cell_angle_beta   90.00000
_cell_angle_gamma  103.73759
_cell_volume       280.03951
_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 0.14759 0.29517 0.69623 1.00000
  Mg2 Mg 0.85241 0.70483 0.30377 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.18778 0.37555 0.11795 1.00000
  Si2 Si 0.81222 0.62445 0.88205 1.00000
  Si3 Si 0.45959 0.91917 0.20589 1.00000
  Si4 Si 0.54041 0.08083 0.79411 1.00000
  Si5 Si 0.36306 0.72612 0.55393 1.00000
  Si6 Si 0.63694 0.27388 0.44607 1.00000
  Ir1 Ir 0.03564 0.07128 0.32517 1.00000
  Ir2 Ir 0.96436 0.92872 0.67483 1.00000
  Ir3 Ir 0.21586 0.43172 0.38649 1.00000
  Ir4 Ir 0.78414 0.56828 0.61351 1.00000
  Ir5 Ir 0.60487 0.20975 0.17495 1.00000
  Ir6 Ir 0.39513 0.79025 0.82505 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.31372 0.62743 0.03873 1.00000
  Ir9 Ir 0.68628 0.37257 0.96127 1.00000
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