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Nb5Mo6

Alexandria ALEX

Alex-ID: agm005538005 · Space group: Immm (#71)

Basic Information

Formula
Nb5Mo6
Alex-ID
agm005538005
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.63
ų
Cell a
4.5350
Å
Cell b
6.3835
Å
Cell c
7.8098
Å
α angle
114.12
°
β angle
106.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Mo6
Nb
5.00 · 45.5%
Mo
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3754
eV/atom
Formation energy
0.2365
eV/atom
Corrected total energy
-112.7342
eV
Raw total energy
-112.7342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_93_spg71

Decomposition

NbMo2 NbMo

Computed at

2023-05-28 21:42:45.310866

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: agm005538005).

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 agm005538005
data_agm005538005
_cell_length_a     4.53502
_cell_length_b     6.38354
_cell_length_c     7.80985
_cell_angle_alpha  114.12207
_cell_angle_beta   106.87802
_cell_angle_gamma  90.00068
_cell_volume       195.62844
_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 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.66738 0.66738 0.33476 1.00000
  Nb3 Nb 0.33262 0.33262 0.66524 1.00000
  Nb4 Nb 0.33571 0.83571 0.67142 1.00000
  Nb5 Nb 0.66429 0.16429 0.32858 1.00000
  Mo1 Mo 0.50003 0.75362 0.00000 1.00000
  Mo2 Mo 0.49997 0.24638 1.00000 1.00000
  Mo3 Mo 0.83612 0.08443 0.67224 1.00000
  Mo4 Mo 0.83612 0.58781 0.67224 1.00000
  Mo5 Mo 0.16388 0.91557 0.32776 1.00000
  Mo6 Mo 0.16388 0.41219 0.32776 1.00000
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