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Mo2Ir

Alexandria ALEX

Alex-ID: agm005449423 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mo2Ir
Alex-ID
agm005449423
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
95.25
ų
Cell a
12.7940
Å
Cell b
12.7940
Å
Cell c
12.7940
Å
α angle
167.69
°
β angle
167.69
°
γ angle
17.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Ir
Mo
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
0.1042
eV/atom
Corrected total energy
-60.4213
eV
Raw total energy
-60.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

MoIr Mo

Computed at

2023-03-21 15:05:11.867603

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: agm005449423).

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 agm005449423
data_agm005449423
_cell_length_a     12.79402
_cell_length_b     12.79402
_cell_length_c     12.79402
_cell_angle_alpha  167.68586
_cell_angle_beta   167.68586
_cell_angle_gamma  17.44868
_cell_volume       95.24825
_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 0.32755 0.82755 0.50000 1.00000
  Mo2 Mo 0.17245 0.67245 0.50000 1.00000
  Mo3 Mo 0.57755 0.57755 0.00000 1.00000
  Mo4 Mo 0.42245 0.42245 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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