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Nb2V4Mo5

Alexandria ALEX

Alex-ID: agm005653347 · Space group: P-1 (#2)

Basic Information

Formula
Nb2V4Mo5
Alex-ID
agm005653347
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.54
ų
Cell a
2.6935
Å
Cell b
6.9281
Å
Cell c
10.4058
Å
α angle
96.48
°
β angle
116.52
°
γ angle
81.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V4Mo5
Nb
2.00 · 18.2%
V
4.00 · 36.4%
Mo
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-110.4254
eV
Raw total energy
-110.4254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
11.5745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_401_spg12

Decomposition

V4Mo3 NbMo

Computed at

2023-06-22 17:53:30.445595

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: agm005653347).

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 agm005653347
data_agm005653347
_cell_length_a     2.69355
_cell_length_b     6.92806
_cell_length_c     10.40580
_cell_angle_alpha  96.47955
_cell_angle_beta   116.51798
_cell_angle_gamma  81.32741
_cell_volume       171.53952
_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 0.32091 0.28032 0.81773 1.00000
  Nb2 Nb 0.67909 0.71968 0.18227 1.00000
  V1 V 0.18914 0.18133 0.54255 1.00000
  V2 V 0.67406 0.64320 0.90396 1.00000
  V3 V 0.81086 0.81867 0.45745 1.00000
  V4 V 0.32594 0.35680 0.09604 1.00000
  Mo1 Mo 0.54893 0.55060 0.63208 1.00000
  Mo2 Mo 0.45107 0.44940 0.36792 1.00000
  Mo3 Mo 0.88249 0.90945 0.71603 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.11751 0.09055 0.28397 1.00000
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