Navigation

HEAS Data Platform · Materials Science Database

Nb7Mo2

Alexandria ALEX

Alex-ID: agm017644629 · Space group: C2/m (#12)

Basic Information

Formula
Nb7Mo2
Alex-ID
agm017644629
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.60
ų
Cell a
5.4672
Å
Cell b
5.4672
Å
Cell c
9.8497
Å
α angle
71.56
°
β angle
108.44
°
γ angle
145.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb7Mo2
Nb
7.00 · 77.8%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.0725
eV/atom
Corrected total energy
-92.8028
eV
Raw total energy
-92.8028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Nb2Mo Nb8Mo

Computed at

2025-03-12 01:32:21

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: agm017644629).

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 agm017644629
data_agm017644629
_cell_length_a     5.46724
_cell_length_b     5.46724
_cell_length_c     9.84973
_cell_angle_alpha  71.56126
_cell_angle_beta   108.43874
_cell_angle_gamma  145.18072
_cell_volume       158.60407
_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 0.67154 0.32846 0.88694 1.00000
  Nb2 Nb 0.32846 0.67154 0.11306 1.00000
  Nb3 Nb 0.33058 0.66942 0.43882 1.00000
  Nb4 Nb 0.99565 0.00435 0.66927 1.00000
  Nb5 Nb 0.00435 0.99565 0.33073 1.00000
  Nb6 Nb 0.66942 0.33058 0.56118 1.00000
  Nb7 Nb 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.33437 0.66563 0.77827 1.00000
  Mo2 Mo 0.66563 0.33437 0.22173 1.00000
Get direct link