Navigation

HEAS Data Platform · Materials Science Database

Mg8Si4Ir

Alexandria ALEX

Alex-ID: agm098041567 · Space group: Pm (#6)

Basic Information

Formula
Mg8Si4Ir
Alex-ID
agm098041567
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
252.98
ų
Cell a
4.1579
Å
Cell b
9.0833
Å
Cell c
7.9235
Å
α angle
57.71
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Si4Ir
Mg
8.00 · 61.5%
Si
4.00 · 30.8%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.1700
eV/atom
Corrected total energy
-45.5203
eV
Raw total energy
-45.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Mg2Si Mg2SiIr

Computed at

2025-06-16 18:01:58

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: agm098041567).

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 agm098041567
data_agm098041567
_cell_length_a     4.15787
_cell_length_b     9.08326
_cell_length_c     7.92349
_cell_angle_alpha  57.71456
_cell_angle_beta   90.00485
_cell_angle_gamma  90.01126
_cell_volume       252.98242
_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 0.19230 0.28477 0.16737 1.00000
  Mg2 Mg 0.19172 0.70817 0.08559 1.00000
  Mg3 Mg 0.19221 0.60691 0.74479 1.00000
  Mg4 Mg 0.19222 0.12229 0.69022 1.00000
  Mg5 Mg 0.69232 0.76417 0.37331 1.00000
  Mg6 Mg 0.69251 0.39614 0.38448 1.00000
  Mg7 Mg 0.69261 0.31183 0.82185 1.00000
  Mg8 Mg 0.69229 0.87673 0.70306 1.00000
  Si1 Si 0.19240 0.01378 0.09829 1.00000
  Si2 Si 0.69227 0.51313 0.99814 1.00000
  Si3 Si 0.19253 0.48423 0.50971 1.00000
  Si4 Si 0.19233 0.94635 0.44972 1.00000
  Ir1 Ir 0.69229 0.97150 0.97346 1.00000
Get direct link