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Mo2IrN

Alexandria ALEX

Alex-ID: agm002859645 · Space group: I-42d (#122)

Basic Information

Formula
Mo2IrN
Alex-ID
agm002859645
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
131.72
ų
Cell a
4.9305
Å
Cell b
4.9305
Å
Cell c
6.4431
Å
α angle
67.50
°
β angle
67.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2IrN
Mo
4.00 · 50.0%
Ir
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5815
eV/atom
Formation energy
0.1430
eV/atom
Corrected total energy
-75.8074
eV
Raw total energy
-75.8074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1098
eV
DOS at Fermi level
12.6844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

MoIr MoN

Computed at

2017-01-01 23:02:47

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: agm002859645).

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 agm002859645
data_agm002859645
_cell_length_a     4.93053
_cell_length_b     4.93053
_cell_length_c     6.44312
_cell_angle_alpha  67.50393
_cell_angle_beta   67.50393
_cell_angle_gamma  90.00000
_cell_volume       131.72148
_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 0.54035 0.12500 0.25000 1.00000
  Mo2 Mo 0.20965 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.45965 0.75000 1.00000
  Mo4 Mo 0.87500 0.79035 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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