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MnZn(GaIr2)2

Alexandria ALEX

Alex-ID: agm032168951 · Space group: R-3m (#166)

Basic Information

Formula
MnZn(GaIr2)2
Alex-ID
agm032168951
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.64
ų
Cell a
7.4489
Å
Cell b
7.4489
Å
Cell c
7.4489
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn(GaIr2)2
Mn
1.00 · 12.5%
Zn
1.00 · 12.5%
Ga
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.3381
eV/atom
Corrected total energy
-54.6549
eV
Raw total energy
-54.6549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.0191
Total magnetisation
3.8681
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Mn3Ir5 Zn2Ir ZnGa2Ir3 Mn3GaIr4

Computed at

2024-10-27 04:16:02.832204

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: agm032168951).

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 agm032168951
data_agm032168951
_cell_length_a     7.44885
_cell_length_b     7.44885
_cell_length_c     7.44885
_cell_angle_alpha  33.58275
_cell_angle_beta   33.58275
_cell_angle_gamma  33.58275
_cell_volume       112.64199
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.74970 0.74970 0.74970 1.00000
  Ga2 Ga 0.25030 0.25030 0.25030 1.00000
  Ir1 Ir 0.37453 0.37453 0.37453 1.00000
  Ir2 Ir 0.87589 0.87589 0.87589 1.00000
  Ir3 Ir 0.12411 0.12411 0.12411 1.00000
  Ir4 Ir 0.62547 0.62547 0.62547 1.00000
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