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Mo3Ir2N

Alexandria ALEX

Alex-ID: agm005894792 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
Mo3Ir2N
Alex-ID
agm005894792
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
323.39
ų
Cell a
6.8639
Å
Cell b
6.8639
Å
Cell c
6.8639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Ir2N
Mo
12.00 · 50.0%
Ir
8.00 · 33.3%
N
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.3685
eV/atom
Corrected total energy
-241.5159
eV
Raw total energy
-241.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
18.1259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

MoIr MoN

Computed at

2023-08-23 23:50:28.350688

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: agm005894792).

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 agm005894792
data_agm005894792
_cell_length_a     6.86394
_cell_length_b     6.86394
_cell_length_c     6.86394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.38545
_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 0.62500 0.29839 0.54839 1.00000
  Mo2 Mo 0.70161 0.04839 0.87500 1.00000
  Mo3 Mo 0.54839 0.62500 0.29839 1.00000
  Mo4 Mo 0.95161 0.37500 0.79839 1.00000
  Mo5 Mo 0.29839 0.54839 0.62500 1.00000
  Mo6 Mo 0.45161 0.12500 0.20161 1.00000
  Mo7 Mo 0.04839 0.87500 0.70161 1.00000
  Mo8 Mo 0.79839 0.95161 0.37500 1.00000
  Mo9 Mo 0.20161 0.45161 0.12500 1.00000
  Mo10 Mo 0.87500 0.70161 0.04839 1.00000
  Mo11 Mo 0.37500 0.79839 0.95161 1.00000
  Mo12 Mo 0.12500 0.20161 0.45161 1.00000
  Ir1 Ir 0.55930 0.44070 0.94070 1.00000
  Ir2 Ir 0.69070 0.69070 0.69070 1.00000
  Ir3 Ir 0.94070 0.55930 0.44070 1.00000
  Ir4 Ir 0.44070 0.94070 0.55930 1.00000
  Ir5 Ir 0.19070 0.80930 0.30930 1.00000
  Ir6 Ir 0.80930 0.30930 0.19070 1.00000
  Ir7 Ir 0.30930 0.19070 0.80930 1.00000
  Ir8 Ir 0.05930 0.05930 0.05930 1.00000
  N1 N 0.87500 0.12500 0.62500 1.00000
  N2 N 0.12500 0.62500 0.87500 1.00000
  N3 N 0.62500 0.87500 0.12500 1.00000
  N4 N 0.37500 0.37500 0.37500 1.00000
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