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Nb(V2Mo)6

Alexandria ALEX

Alex-ID: agm006118823 · Space group: P-1 (#2)

Basic Information

Formula
Nb(V2Mo)6
Alex-ID
agm006118823
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.02
ų
Cell a
5.0995
Å
Cell b
7.1093
Å
Cell c
8.3456
Å
α angle
107.70
°
β angle
101.30
°
γ angle
95.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(V2Mo)6
Nb
1.00 · 5.3%
V
12.00 · 63.2%
Mo
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
0.1013
eV/atom
Corrected total energy
-182.5553
eV
Raw total energy
-182.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_343_spg2

Decomposition

V5Mo V3Mo2 NbV2

Computed at

2023-08-30 06:36:19.105046

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: agm006118823).

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 agm006118823
data_agm006118823
_cell_length_a     5.09954
_cell_length_b     7.10926
_cell_length_c     8.34561
_cell_angle_alpha  107.69623
_cell_angle_beta   101.30096
_cell_angle_gamma  95.15175
_cell_volume       279.01979
_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 1.00000 1.00000 0.99999 1.00000
  V1 V 0.01652 0.13487 0.37581 1.00000
  V2 V 0.62336 0.05609 0.43757 1.00000
  V3 V 0.27726 0.45288 0.05998 1.00000
  V4 V 0.78822 0.45221 0.55541 1.00000
  V5 V 0.72274 0.54712 0.94002 1.00000
  V6 V 0.37664 0.94391 0.56243 1.00000
  V7 V 0.55271 0.88427 0.10224 1.00000
  V8 V 0.16848 0.65353 0.83441 1.00000
  V9 V 0.98348 0.86513 0.62419 1.00000
  V10 V 0.44729 0.11573 0.89776 1.00000
  V11 V 0.83152 0.34646 0.16559 1.00000
  V12 V 0.21178 0.54779 0.44459 1.00000
  Mo1 Mo 0.88567 0.22519 0.77917 1.00000
  Mo2 Mo 0.66429 0.66711 0.32793 1.00000
  Mo3 Mo 0.59546 0.75514 0.73907 1.00000
  Mo4 Mo 0.33571 0.33289 0.67207 1.00000
  Mo5 Mo 0.11433 0.77481 0.22083 1.00000
  Mo6 Mo 0.40454 0.24486 0.26093 1.00000
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