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Nb2VMo

Alexandria ALEX

Alex-ID: agm002901752 · Space group: I-42d (#122)

Basic Information

Formula
Nb2VMo
Alex-ID
agm002901752
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
140.34
ų
Cell a
7.1492
Å
Cell b
7.1492
Å
Cell c
5.7528
Å
α angle
51.58
°
β angle
51.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VMo
Mo
2.00 · 25.0%
Nb
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7191
eV/atom
Formation energy
0.6153
eV/atom
Corrected total energy
-75.2557
eV
Raw total energy
-75.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Nb2Mo Nb2V3Mo

Computed at

2020-06-29 15:59:07

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: agm002901752).

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 agm002901752
data_agm002901752
_cell_length_a     7.14921
_cell_length_b     7.14921
_cell_length_c     5.75283
_cell_angle_alpha  51.58417
_cell_angle_beta   51.58417
_cell_angle_gamma  90.00000
_cell_volume       140.34186
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.62239 0.12500 0.25000 1.00000
  Nb2 Nb 0.12761 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.37761 0.75000 1.00000
  Nb4 Nb 0.87500 0.87239 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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