Navigation

HEAS Data Platform · Materials Science Database

Mg2Zn2Ir

Alexandria ALEX

Alex-ID: agm002931817 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Zn2Ir
Alex-ID
agm002931817
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
85.03
ų
Cell a
3.7296
Å
Cell b
3.7296
Å
Cell c
6.6576
Å
α angle
73.73
°
β angle
73.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn2Ir
Zn
2.00 · 40.0%
Ir
1.00 · 20.0%
Mg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7103
eV/atom
Formation energy
0.3687
eV/atom
Corrected total energy
-12.7631
eV
Raw total energy
-12.7631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1705
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mg2Zn3Ir Mg3Ir MgIr

Computed at

2016-12-07 23:10:13

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: agm002931817).

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 agm002931817
data_agm002931817
_cell_length_a     3.72956
_cell_length_b     3.72956
_cell_length_c     6.65763
_cell_angle_alpha  73.73402
_cell_angle_beta   73.73402
_cell_angle_gamma  90.00000
_cell_volume       85.02994
_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
  Zn1 Zn 0.40664 0.40664 0.18673 1.00000
  Zn2 Zn 0.59336 0.59336 0.81327 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
Get direct link