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NbV5Tc6

Alexandria ALEX

Alex-ID: agm006113250 · Space group: Cmmm (#65)

Basic Information

Formula
NbV5Tc6
Alex-ID
agm006113250
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
171.58
ų
Cell a
4.3232
Å
Cell b
6.1246
Å
Cell c
6.8306
Å
α angle
90.00
°
β angle
108.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV5Tc6
Nb
1.00 · 8.3%
Tc
6.00 · 50.0%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-121.9584
eV
Raw total energy
-121.9584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.5002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

VTc NbTc

Computed at

2023-09-11 03:49:08.888883

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: agm006113250).

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 agm006113250
data_agm006113250
_cell_length_a     4.32316
_cell_length_b     6.12459
_cell_length_c     6.83056
_cell_angle_alpha  89.99997
_cell_angle_beta   108.42830
_cell_angle_gamma  89.99999
_cell_volume       171.58230
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.83084 0.74669 0.66166 1.00000
  Tc2 Tc 0.83084 0.25331 0.66166 1.00000
  Tc3 Tc 0.50000 0.25645 0.00000 1.00000
  Tc4 Tc 0.50000 0.74355 1.00000 1.00000
  Tc5 Tc 0.16916 0.74669 0.33834 1.00000
  Tc6 Tc 0.16916 0.25331 0.33834 1.00000
  V1 V 0.66741 0.50000 0.33491 1.00000
  V2 V 0.33121 1.00000 0.66248 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.66879 0.00000 0.33752 1.00000
  V5 V 0.33259 0.50000 0.66509 1.00000
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