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Nb2(VW2)3

Alexandria ALEX

Alex-ID: agm005606191 · Space group: C2/m (#12)

Basic Information

Formula
Nb2(VW2)3
Alex-ID
agm005606191
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.77
ų
Cell a
4.4365
Å
Cell b
2.7651
Å
Cell c
14.4568
Å
α angle
97.36
°
β angle
98.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2(VW2)3
Nb
2.00 · 18.2%
V
3.00 · 27.3%
W
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-125.7785
eV
Raw total energy
-125.7785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_282_spg71

Decomposition

Nb2V3W V2W5 NbW

Computed at

2023-06-13 01:44:44.889874

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: agm005606191).

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 agm005606191
data_agm005606191
_cell_length_a     4.43653
_cell_length_b     2.76513
_cell_length_c     14.45676
_cell_angle_alpha  97.36200
_cell_angle_beta   98.82641
_cell_angle_gamma  90.00000
_cell_volume       173.76941
_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 0.45375 0.27143 0.90749 1.00000
  Nb2 Nb 0.54625 0.72857 0.09251 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.81672 0.08994 0.63345 1.00000
  V3 V 0.18328 0.91006 0.36655 1.00000
  W1 W 0.63939 0.18587 0.27878 1.00000
  W2 W 0.09390 0.45698 0.18781 1.00000
  W3 W 0.36061 0.81413 0.72122 1.00000
  W4 W 0.90610 0.54302 0.81219 1.00000
  W5 W 0.72800 0.63972 0.45600 1.00000
  W6 W 0.27200 0.36028 0.54400 1.00000
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