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Nb5Mo

Alexandria ALEX

Alex-ID: agm021102209 · Space group: Cmmm (#65)

Basic Information

Formula
Nb5Mo
Alex-ID
agm021102209
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
212.87
ų
Cell a
7.2673
Å
Cell b
7.2673
Å
Cell c
6.6228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Mo
Nb
10.00 · 83.3%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.0592
eV/atom
Corrected total energy
-123.0704
eV
Raw total energy
-123.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
14.9953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1790_spg65

Decomposition

Nb2Mo Nb8Mo

Computed at

2025-04-15 06:58:42

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: agm021102209).

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 agm021102209
data_agm021102209
_cell_length_a     7.26726
_cell_length_b     7.26726
_cell_length_c     6.62284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.51231
_cell_volume       212.86829
_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 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.83360 0.16640 0.00000 1.00000
  Nb4 Nb 0.16640 0.83360 0.00000 1.00000
  Nb5 Nb 0.33130 0.66870 0.25636 1.00000
  Nb6 Nb 0.00000 0.00000 0.74493 1.00000
  Nb7 Nb 0.66870 0.33130 0.74364 1.00000
  Nb8 Nb 0.33130 0.66870 0.74364 1.00000
  Nb9 Nb 0.66870 0.33130 0.25636 1.00000
  Nb10 Nb 0.00000 0.00000 0.25507 1.00000
  Mo1 Mo 0.83315 0.16685 0.50000 1.00000
  Mo2 Mo 0.16685 0.83315 0.50000 1.00000
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