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Mg2Fe2Ir5

Alexandria ALEX

Alex-ID: agm009840487 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2Fe2Ir5
Alex-ID
agm009840487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.20
ų
Cell a
4.7035
Å
Cell b
4.7035
Å
Cell c
8.2699
Å
α angle
72.52
°
β angle
72.52
°
γ angle
48.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe2Ir5
Mg
2.00 · 22.2%
Fe
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-65.3625
eV
Raw total energy
-65.3625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
9.7548
Total magnetisation
5.2570
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

Fe4Ir Mg2Ir3 MgIr3

Computed at

2024-03-06 15:36:21.105257

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: agm009840487).

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 agm009840487
data_agm009840487
_cell_length_a     4.70347
_cell_length_b     4.70347
_cell_length_c     8.26990
_cell_angle_alpha  72.52233
_cell_angle_beta   72.52233
_cell_angle_gamma  48.41061
_cell_volume       129.20268
_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 0.34185 0.34185 0.88582 1.00000
  Mg2 Mg 0.65815 0.65815 0.11418 1.00000
  Fe1 Fe 0.33987 0.33987 0.54704 1.00000
  Fe2 Fe 0.66013 0.66013 0.45296 1.00000
  Ir1 Ir 0.32097 0.32097 0.24456 1.00000
  Ir2 Ir 0.67903 0.67903 0.75544 1.00000
  Ir3 Ir 0.98958 0.98958 0.34091 1.00000
  Ir4 Ir 0.01042 0.01042 0.65909 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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