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Nb6AlV

Alexandria ALEX

Alex-ID: agm005751360 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nb6AlV
Alex-ID
agm005751360
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
139.37
ų
Cell a
4.5519
Å
Cell b
5.6724
Å
Cell c
5.6724
Å
α angle
107.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6AlV
Nb
6.00 · 75.0%
Al
1.00 · 12.5%
V
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.0704
eV/atom
Corrected total energy
-73.8463
eV
Raw total energy
-73.8463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.1332
Total magnetisation
0.0685
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

Nb17V Nb2Al NbV2

Computed at

2023-07-24 16:05:55.780393

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: agm005751360).

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 agm005751360
data_agm005751360
_cell_length_a     4.55191
_cell_length_b     5.67244
_cell_length_c     5.67244
_cell_angle_alpha  107.90320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.37271
_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 0.50000 0.12506 0.37500 1.00000
  Nb2 Nb 0.50000 0.62500 0.87494 1.00000
  Nb3 Nb 0.00000 0.35388 0.10394 1.00000
  Nb4 Nb 0.00000 0.89606 0.64612 1.00000
  Nb5 Nb 0.00000 0.38396 0.61604 1.00000
  Nb6 Nb 0.00000 0.86599 0.13401 1.00000
  Al1 Al 0.50000 0.62507 0.37493 1.00000
  V1 V 0.50000 0.12498 0.87502 1.00000
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