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Mo5Ir4

Alexandria ALEX

Alex-ID: agm005504178 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo5Ir4
Alex-ID
agm005504178
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.24
ų
Cell a
6.2247
Å
Cell b
6.2247
Å
Cell c
6.2247
Å
α angle
95.73
°
β angle
95.73
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5Ir4
Mo
5.00 · 55.6%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.1134
eV/atom
Corrected total energy
-90.6202
eV
Raw total energy
-90.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
10.2640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

MoIr Mo

Computed at

2023-03-19 13:56:10.438228

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: agm005504178).

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 agm005504178
data_agm005504178
_cell_length_a     6.22471
_cell_length_b     6.22471
_cell_length_c     6.22471
_cell_angle_alpha  95.73366
_cell_angle_beta   95.73366
_cell_angle_gamma  143.14839
_cell_volume       137.23589
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.67136 0.32864 0.00000 1.00000
  Mo3 Mo 0.32864 0.67136 0.00000 1.00000
  Mo4 Mo 0.32864 0.32864 0.65727 1.00000
  Mo5 Mo 0.67136 0.67136 0.34273 1.00000
  Ir1 Ir 0.66913 0.00000 0.66913 1.00000
  Ir2 Ir 0.33087 0.00000 0.33087 1.00000
  Ir3 Ir 0.00000 0.33087 0.33087 1.00000
  Ir4 Ir 0.00000 0.66913 0.66913 1.00000
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