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Nb5VC3

Alexandria ALEX

Alex-ID: agm005963713 · Space group: Cmmm (#65)

Basic Information

Formula
Nb5VC3
Alex-ID
agm005963713
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.50
ų
Cell a
3.1881
Å
Cell b
7.3606
Å
Cell c
11.3317
Å
α angle
108.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5VC3
Nb
10.00 · 55.6%
V
2.00 · 11.1%
C
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.3930
eV/atom
Corrected total energy
-181.3525
eV
Raw total energy
-181.3525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
9.3470
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

V2C Nb2C

Computed at

2023-07-31 18:18:30.344919

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: agm005963713).

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 agm005963713
data_agm005963713
_cell_length_a     3.18806
_cell_length_b     7.36057
_cell_length_c     11.33175
_cell_angle_alpha  108.95205
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.49510
_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 0.29666 0.00000 1.00000
  Nb2 Nb 0.00000 0.70334 1.00000 1.00000
  Nb3 Nb 0.00000 0.04063 0.66833 1.00000
  Nb4 Nb 0.50000 0.26925 0.53849 1.00000
  Nb5 Nb 0.50000 0.93129 0.86258 1.00000
  Nb6 Nb 0.00000 0.62769 0.66833 1.00000
  Nb7 Nb 0.00000 0.37231 0.33167 1.00000
  Nb8 Nb 0.50000 0.06871 0.13742 1.00000
  Nb9 Nb 0.50000 0.73075 0.46151 1.00000
  Nb10 Nb 0.00000 0.95937 0.33167 1.00000
  V1 V 0.50000 0.40302 0.80604 1.00000
  V2 V 0.50000 0.59698 0.19396 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.34133 0.68266 1.00000
  C4 C 0.50000 0.16899 0.33798 1.00000
  C5 C 0.50000 0.83101 0.66202 1.00000
  C6 C 0.00000 0.65867 0.31734 1.00000
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