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Nb8Mo

Alexandria ALEX

Alex-ID: agm017353492 · Space group: C2/m (#12)

Basic Information

Formula
Nb8Mo
Alex-ID
agm017353492
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.95
ų
Cell a
7.2647
Å
Cell b
7.2647
Å
Cell c
5.3900
Å
α angle
69.49
°
β angle
69.49
°
γ angle
37.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8Mo
Nb
8.00 · 88.9%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-91.7910
eV
Raw total energy
-91.7910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
12.6752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_106_spg2

Decomposition

Nb8Mo

Computed at

2024-11-07 23:48:50.040493

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: agm017353492).

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 agm017353492
data_agm017353492
_cell_length_a     7.26472
_cell_length_b     7.26472
_cell_length_c     5.39004
_cell_angle_alpha  69.49296
_cell_angle_beta   69.49296
_cell_angle_gamma  37.51719
_cell_volume       160.94683
_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 0.10902 0.10902 0.95385 1.00000
  Nb2 Nb 0.89098 0.89098 0.04615 1.00000
  Nb3 Nb 0.21980 0.21980 0.39167 1.00000
  Nb4 Nb 0.78020 0.78020 0.60833 1.00000
  Nb5 Nb 0.66705 0.66705 0.16629 1.00000
  Nb6 Nb 0.44552 0.44552 0.28171 1.00000
  Nb7 Nb 0.55448 0.55448 0.71829 1.00000
  Nb8 Nb 0.33295 0.33295 0.83371 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
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