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Mn3(CoIr2)2

Alexandria ALEX

Alex-ID: agm012249506 · Space group: C2/m (#12)

Basic Information

Formula
Mn3(CoIr2)2
Alex-ID
agm012249506
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.43
ų
Cell a
4.4943
Å
Cell b
4.4943
Å
Cell c
7.9356
Å
α angle
74.27
°
β angle
74.27
°
γ angle
48.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(CoIr2)2
Mn
3.00 · 33.3%
Co
2.00 · 22.2%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.0802
eV/atom
Corrected total energy
-77.9219
eV
Raw total energy
-77.9219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
11.2529
Total magnetisation
3.0010
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

Mn3Ir5 Mn5Ir3 Co

Computed at

2024-07-10 16:03:54.618844

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: agm012249506).

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 agm012249506
data_agm012249506
_cell_length_a     4.49433
_cell_length_b     4.49433
_cell_length_c     7.93560
_cell_angle_alpha  74.27326
_cell_angle_beta   74.27326
_cell_angle_gamma  48.96968
_cell_volume       115.43038
_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 0.33316 0.33316 0.06438 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.66684 0.66684 0.93562 1.00000
  Co1 Co 0.33010 0.33010 0.72402 1.00000
  Co2 Co 0.66990 0.66990 0.27598 1.00000
  Ir1 Ir 0.66454 0.66454 0.61212 1.00000
  Ir2 Ir 0.01013 0.01013 0.16143 1.00000
  Ir3 Ir 0.98987 0.98987 0.83857 1.00000
  Ir4 Ir 0.33546 0.33546 0.38788 1.00000
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