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Nb4V2Mo5

Alexandria ALEX

Alex-ID: agm005677561 · Space group: P-1 (#2)

Basic Information

Formula
Nb4V2Mo5
Alex-ID
agm005677561
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.81
ų
Cell a
2.7351
Å
Cell b
7.0520
Å
Cell c
9.6498
Å
α angle
94.52
°
β angle
79.08
°
γ angle
97.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4V2Mo5
Nb
4.00 · 36.4%
V
2.00 · 18.2%
Mo
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
0.0468
eV/atom
Corrected total energy
-112.1570
eV
Raw total energy
-112.1570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
11.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_525_spg12

Decomposition

V4Mo3 Nb2V3Mo NbMo

Computed at

2023-06-22 17:59:38.921402

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: agm005677561).

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 agm005677561
data_agm005677561
_cell_length_a     2.73509
_cell_length_b     7.05199
_cell_length_c     9.64980
_cell_angle_alpha  94.52173
_cell_angle_beta   79.07997
_cell_angle_gamma  97.76166
_cell_volume       180.80763
_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 0.35972 0.18586 0.54820 1.00000
  Nb2 Nb 0.23873 0.63671 0.90819 1.00000
  Nb3 Nb 0.64028 0.81414 0.45180 1.00000
  Nb4 Nb 0.76127 0.36329 0.09181 1.00000
  V1 V 0.52473 0.27224 0.81486 1.00000
  V2 V 0.47527 0.72776 0.18514 1.00000
  Mo1 Mo 0.08136 0.54353 0.63598 1.00000
  Mo2 Mo 0.91864 0.45647 0.36402 1.00000
  Mo3 Mo 0.84034 0.91120 0.72622 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.15966 0.08880 0.27378 1.00000
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