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Mn7(CuIr)2

Alexandria ALEX

Alex-ID: agm011817758 · Space group: P-1 (#2)

Basic Information

Formula
Mn7(CuIr)2
Alex-ID
agm011817758
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.66
ų
Cell a
5.8345
Å
Cell b
4.5232
Å
Cell c
5.9057
Å
α angle
75.34
°
β angle
72.77
°
γ angle
97.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7(CuIr)2
Mn
7.00 · 63.6%
Cu
2.00 · 18.2%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
0.0417
eV/atom
Corrected total energy
-89.7700
eV
Raw total energy
-89.7700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.5693
Total magnetisation
7.2166
μB

Additional Information

Prototype ID

A2B2C7_237_spg12

Decomposition

Mn3Ir Mn Cu

Computed at

2024-07-10 20:19:33.729178

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: agm011817758).

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 agm011817758
data_agm011817758
_cell_length_a     5.83454
_cell_length_b     4.52318
_cell_length_c     5.90568
_cell_angle_alpha  75.34483
_cell_angle_beta   72.76594
_cell_angle_gamma  97.08408
_cell_volume       140.65945
_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 0.17467 0.89648 0.37453 1.00000
  Mn2 Mn 0.53681 0.72519 0.09909 1.00000
  Mn3 Mn 0.82533 0.10352 0.62547 1.00000
  Mn4 Mn 0.46319 0.27481 0.90091 1.00000
  Mn5 Mn 0.25992 0.35752 0.54789 1.00000
  Mn6 Mn 0.00000 0.00000 0.00000 1.00000
  Mn7 Mn 0.74008 0.64248 0.45211 1.00000
  Cu1 Cu 0.90721 0.54865 0.82035 1.00000
  Cu2 Cu 0.09279 0.45135 0.17965 1.00000
  Ir1 Ir 0.62880 0.18732 0.26627 1.00000
  Ir2 Ir 0.37120 0.81268 0.73373 1.00000
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