Navigation

HEAS Data Platform · Materials Science Database

Mg4SbIr

Alexandria ALEX

Alex-ID: agm005436612 · Space group: F-43m (#216)

Basic Information

Formula
Mg4SbIr
Alex-ID
agm005436612
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
118.41
ų
Cell a
5.5120
Å
Cell b
5.5120
Å
Cell c
5.5120
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4SbIr
Mg
4.00 · 66.7%
Sb
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5364
eV/atom
Formation energy
0.1788
eV/atom
Corrected total energy
-18.2890
eV
Raw total energy
-18.2890
eV

Electronic Structure

Indirect band gap
0.1371
eV
Direct band gap
0.3310
eV
DOS at Fermi level
1.9647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Mg3Ir Mg3Sb2 MgIr

Computed at

2023-03-21 11:29:26.314798

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: agm005436612).

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 agm005436612
data_agm005436612
_cell_length_a     5.51196
_cell_length_b     5.51196
_cell_length_c     5.51196
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       118.41435
_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 0.87887 0.37371 0.37371 1.00000
  Mg2 Mg 0.37371 0.37371 0.87887 1.00000
  Mg3 Mg 0.37371 0.87887 0.37371 1.00000
  Mg4 Mg 0.37371 0.37371 0.37371 1.00000
  Sb1 Sb 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link