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Mg3Zn3Ir2

Alexandria ALEX

Alex-ID: agm005576152 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Mg3Zn3Ir2
Alex-ID
agm005576152
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
125.52
ų
Cell a
5.0114
Å
Cell b
5.0114
Å
Cell c
5.0114
Å
α angle
87.61
°
β angle
87.61
°
γ angle
92.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zn3Ir2
Mg
3.00 · 37.5%
Zn
3.00 · 37.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-0.1979
eV/atom
Corrected total energy
-27.9234
eV
Raw total energy
-27.9234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2292
eV
DOS at Fermi level
4.2534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_33_spg155

Decomposition

Mg2Zn3Ir MgIr

Computed at

2023-06-05 23:23:31.462890

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: agm005576152).

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 agm005576152
data_agm005576152
_cell_length_a     5.01143
_cell_length_b     5.01143
_cell_length_c     5.01143
_cell_angle_alpha  87.60706
_cell_angle_beta   87.60707
_cell_angle_gamma  92.39294
_cell_volume       125.52071
_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 0.24864 0.75136 1.00000 1.00000
  Mg2 Mg 1.00000 0.24864 0.24864 1.00000
  Mg3 Mg 0.75136 0.00000 0.75136 1.00000
  Zn1 Zn 0.22008 0.77992 0.50000 1.00000
  Zn2 Zn 0.50000 0.22008 0.22008 1.00000
  Zn3 Zn 0.77992 0.50000 0.77992 1.00000
  Ir1 Ir 0.27922 0.27922 0.72078 1.00000
  Ir2 Ir 0.72078 0.72078 0.27922 1.00000
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