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Nb6V5Mo

Alexandria ALEX

Alex-ID: agm006113151 · Space group: Cmmm (#65)

Basic Information

Formula
Nb6V5Mo
Alex-ID
agm006113151
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.79
ų
Cell a
4.5252
Å
Cell b
6.3622
Å
Cell c
7.1016
Å
α angle
90.00
°
β angle
108.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6V5Mo
Nb
6.00 · 50.0%
Mo
1.00 · 8.3%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-116.7240
eV
Raw total energy
-116.7240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7124
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Nb8Mo Nb2V3Mo NbV2

Computed at

2023-09-11 04:43:30.588614

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: agm006113151).

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 agm006113151
data_agm006113151
_cell_length_a     4.52522
_cell_length_b     6.36216
_cell_length_c     7.10156
_cell_angle_alpha  89.99979
_cell_angle_beta   108.58915
_cell_angle_gamma  89.99997
_cell_volume       193.78855
_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 0.83303 0.74873 0.66601 1.00000
  Nb2 Nb 0.83303 0.25127 0.66601 1.00000
  Nb3 Nb 0.50000 0.25063 0.00000 1.00000
  Nb4 Nb 0.50000 0.74937 1.00000 1.00000
  Nb5 Nb 0.16697 0.74873 0.33399 1.00000
  Nb6 Nb 0.16697 0.25127 0.33399 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66686 0.50000 0.33364 1.00000
  V2 V 0.32939 1.00000 0.65864 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.67061 0.00000 0.34136 1.00000
  V5 V 0.33314 0.50000 0.66636 1.00000
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