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Fe2Mo3Ir2

Alexandria ALEX

Alex-ID: agm008697697 · Space group: I2_13 (#199)

Basic Information

Formula
Fe2Mo3Ir2
Alex-ID
agm008697697
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
205.67
ų
Cell a
6.4407
Å
Cell b
6.4407
Å
Cell c
6.4407
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Mo3Ir2
Fe
4.00 · 28.6%
Mo
6.00 · 42.9%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.4645
eV/atom
Formation energy
0.2768
eV/atom
Corrected total energy
-130.4068
eV
Raw total energy
-130.4067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6739
Total magnetisation
4.1609
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Fe2Mo MoIr

Computed at

2024-06-24 11:56:12.250926

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: agm008697697).

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 agm008697697
data_agm008697697
_cell_length_a     6.44065
_cell_length_b     6.44065
_cell_length_c     6.44065
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       205.66857
_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
  Fe1 Fe 0.50000 0.00000 0.40969 1.00000
  Fe2 Fe 0.40969 0.50000 0.00000 1.00000
  Fe3 Fe 0.09031 0.09031 0.09031 1.00000
  Fe4 Fe 0.00000 0.40969 0.50000 1.00000
  Mo1 Mo 0.31412 0.25000 0.56412 1.00000
  Mo2 Mo 0.18588 0.75000 0.93588 1.00000
  Mo3 Mo 0.93588 0.18588 0.75000 1.00000
  Mo4 Mo 0.56412 0.31412 0.25000 1.00000
  Mo5 Mo 0.75000 0.93588 0.18588 1.00000
  Mo6 Mo 0.25000 0.56412 0.31412 1.00000
  Ir1 Ir 0.80265 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.80265 1.00000
  Ir3 Ir 0.69735 0.69735 0.69735 1.00000
  Ir4 Ir 0.00000 0.80265 0.50000 1.00000
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