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Nb2V5Mo4

Alexandria ALEX

Alex-ID: agm005669736 · Space group: P-1 (#2)

Basic Information

Formula
Nb2V5Mo4
Alex-ID
agm005669736
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.47
ų
Cell a
2.7440
Å
Cell b
6.7122
Å
Cell c
9.3733
Å
α angle
94.46
°
β angle
78.46
°
γ angle
97.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V5Mo4
Nb
2.00 · 18.2%
V
5.00 · 45.5%
Mo
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.0494
eV/atom
Corrected total energy
-109.6009
eV
Raw total energy
-109.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_613_spg12

Decomposition

V4Mo3 Nb2V3Mo NbMo

Computed at

2023-06-22 17:08:11.104713

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: agm005669736).

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 agm005669736
data_agm005669736
_cell_length_a     2.74398
_cell_length_b     6.71225
_cell_length_c     9.37332
_cell_angle_alpha  94.45755
_cell_angle_beta   78.45698
_cell_angle_gamma  97.48044
_cell_volume       167.47179
_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 0.86223 0.18491 0.54978 1.00000
  Nb2 Nb 0.13777 0.81509 0.45022 1.00000
  V1 V 0.68548 0.08717 0.26016 1.00000
  V2 V 0.31452 0.91283 0.73984 1.00000
  V3 V 0.94799 0.72983 0.17371 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.05201 0.27017 0.82629 1.00000
  Mo1 Mo 0.40941 0.44971 0.35448 1.00000
  Mo2 Mo 0.22801 0.35825 0.08610 1.00000
  Mo3 Mo 0.59059 0.55029 0.64552 1.00000
  Mo4 Mo 0.77199 0.64175 0.91390 1.00000
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