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NbV3Tc

Alexandria ALEX

Alex-ID: agm003720165 · Space group: P-1 (#2)

Basic Information

Formula
NbV3Tc
Alex-ID
agm003720165
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.54
ų
Cell a
5.1655
Å
Cell b
6.2625
Å
Cell c
5.0933
Å
α angle
110.63
°
β angle
87.86
°
γ angle
102.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV3Tc
Nb
2.00 · 20.0%
V
6.00 · 60.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-95.8439
eV
Raw total energy
-95.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
10.7574
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6340_spg2

Decomposition

Nb2V3Tc V3Tc

Computed at

2022-04-18 03:24:56.328217

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: agm003720165).

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 agm003720165
data_agm003720165
_cell_length_a     5.16554
_cell_length_b     6.26252
_cell_length_c     5.09326
_cell_angle_alpha  110.62685
_cell_angle_beta   87.85951
_cell_angle_gamma  102.29656
_cell_volume       150.53553
_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 0.70882 0.84014 0.42796 1.00000
  Nb2 Nb 0.29118 0.15986 0.57207 1.00000
  V1 V 0.62549 0.60332 0.80666 1.00000
  V2 V 0.16645 0.67556 0.62052 1.00000
  V3 V 0.37451 0.39668 0.19334 1.00000
  V4 V 0.83355 0.32444 0.37948 1.00000
  V5 V 0.15777 0.69082 0.13496 1.00000
  V6 V 0.84223 0.30918 0.86504 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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