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MgMnIr

Alexandria ALEX

Alex-ID: agm003099863 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgMnIr
Alex-ID
agm003099863
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.81
ų
Cell a
2.7647
Å
Cell b
4.6137
Å
Cell c
7.3309
Å
α angle
82.38
°
β angle
100.87
°
γ angle
72.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnIr
Mg
2.00 · 33.3%
Mn
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2413
eV/atom
Formation energy
-0.0466
eV/atom
Corrected total energy
-39.5299
eV
Raw total energy
-39.5299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
5.6660
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_672_spg12

Decomposition

Mg3Ir Mn5Ir3 MgIr

Computed at

2015-04-20 09:43:30

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: agm003099863).

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 agm003099863
data_agm003099863
_cell_length_a     2.76466
_cell_length_b     4.61366
_cell_length_c     7.33092
_cell_angle_alpha  82.37967
_cell_angle_beta   100.86818
_cell_angle_gamma  72.57623
_cell_volume       85.81462
_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 0.02310 0.69384 0.88151 1.00000
  Mg2 Mg 0.14411 0.24573 0.67586 1.00000
  Mn1 Mn 0.47352 0.23711 0.32623 1.00000
  Mn2 Mn 0.69370 0.70262 0.23111 1.00000
  Ir1 Ir 0.30240 0.76055 0.50694 1.00000
  Ir2 Ir 0.86482 0.17914 0.05040 1.00000
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