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MoIr2

Alexandria ALEX

Alex-ID: agm005456549 · Space group: I4_1/amd (#141)

Basic Information

Formula
MoIr2
Alex-ID
agm005456549
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
92.91
ų
Cell a
12.2301
Å
Cell b
12.2301
Å
Cell c
12.2301
Å
α angle
166.97
°
β angle
166.97
°
γ angle
18.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoIr2
Mo
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2752
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-57.4919
eV
Raw total energy
-57.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.1855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

MoIr2

Computed at

2023-03-21 15:19:42.569154

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: agm005456549).

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 agm005456549
data_agm005456549
_cell_length_a     12.23009
_cell_length_b     12.23009
_cell_length_c     12.23009
_cell_angle_alpha  166.97482
_cell_angle_beta   166.97482
_cell_angle_gamma  18.46050
_cell_volume       92.91386
_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 0.75000 0.25000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.57751 0.57751 0.00000 1.00000
  Ir2 Ir 0.42249 0.42249 0.00000 1.00000
  Ir3 Ir 0.32751 0.82751 0.50000 1.00000
  Ir4 Ir 0.17249 0.67249 0.50000 1.00000
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