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MnZn6Ir

Alexandria ALEX

Alex-ID: agm005809619 · Space group: C2/m (#12)

Basic Information

Formula
MnZn6Ir
Alex-ID
agm005809619
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.70
ų
Cell a
4.4546
Å
Cell b
4.4546
Å
Cell c
7.1571
Å
α angle
78.62
°
β angle
78.62
°
γ angle
74.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn6Ir
Mn
1.00 · 12.5%
Zn
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
0.0916
eV/atom
Corrected total energy
-24.9674
eV
Raw total energy
-24.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.9674
Total magnetisation
3.8756
μB

Additional Information

Prototype ID

ABC6_246_spg12

Decomposition

Zn41Ir8 Mn MnZn3

Computed at

2023-07-24 23:42:49.957515

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: agm005809619).

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 agm005809619
data_agm005809619
_cell_length_a     4.45458
_cell_length_b     4.45458
_cell_length_c     7.15709
_cell_angle_alpha  78.61633
_cell_angle_beta   78.61634
_cell_angle_gamma  74.71151
_cell_volume       132.70324
_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 0.45081 0.94676 0.69075 1.00000
  Zn2 Zn 0.94676 0.45081 0.69075 1.00000
  Zn3 Zn 0.05324 0.54919 0.30925 1.00000
  Zn4 Zn 0.54919 0.05324 0.30925 1.00000
  Zn5 Zn 0.61402 0.61402 0.10512 1.00000
  Zn6 Zn 0.38598 0.38598 0.89488 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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