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Nb3Mo5Ir

Alexandria ALEX

Alex-ID: agm072238899 · Space group: Cm (#8)

Basic Information

Formula
Nb3Mo5Ir
Alex-ID
agm072238899
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.72
ų
Cell a
5.2990
Å
Cell b
5.2990
Å
Cell c
8.3505
Å
α angle
58.56
°
β angle
58.56
°
γ angle
50.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Mo5Ir
Nb
3.00 · 33.3%
Mo
5.00 · 55.6%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-94.3600
eV
Raw total energy
-94.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
7.2544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1251_spg44

Decomposition

NbMo6 Nb2Ir NbMo3

Computed at

2024-09-24 15:17:29.099567

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: agm072238899).

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 agm072238899
data_agm072238899
_cell_length_a     5.29897
_cell_length_b     5.29897
_cell_length_c     8.35048
_cell_angle_alpha  58.56401
_cell_angle_beta   58.56401
_cell_angle_gamma  50.44887
_cell_volume       147.72267
_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
  Nb1 Nb 0.34166 0.34166 0.88630 1.00000
  Nb2 Nb 0.00289 0.00289 0.00368 1.00000
  Nb3 Nb 0.66439 0.66439 0.44372 1.00000
  Mo1 Mo 0.32900 0.32900 0.55483 1.00000
  Mo2 Mo 0.99348 0.99348 0.34009 1.00000
  Mo3 Mo 0.00032 0.00032 0.66388 1.00000
  Mo4 Mo 0.32859 0.32859 0.22501 1.00000
  Mo5 Mo 0.67029 0.67029 0.77428 1.00000
  Ir1 Ir 0.67052 0.67052 0.10820 1.00000
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