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Ta(NbC)5

Alexandria ALEX

Alex-ID: agm023048837 · Space group: C2/m (#12)

Basic Information

Formula
Ta(NbC)5
Alex-ID
agm023048837
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.92
ų
Cell a
5.4856
Å
Cell b
5.4856
Å
Cell c
6.3194
Å
α angle
72.89
°
β angle
72.89
°
γ angle
48.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(NbC)5
Ta
1.00 · 9.1%
Nb
5.00 · 45.5%
C
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.5359
eV/atom
Corrected total energy
-114.2157
eV
Raw total energy
-114.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0923
eV
DOS at Fermi level
4.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_17_spg5

Decomposition

Ta6C5 Nb6C5

Computed at

2024-11-09 13:59:13.810856

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: agm023048837).

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 agm023048837
data_agm023048837
_cell_length_a     5.48559
_cell_length_b     5.48559
_cell_length_c     6.31942
_cell_angle_alpha  72.88658
_cell_angle_beta   72.88658
_cell_angle_gamma  48.56000
_cell_volume       134.92269
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.32419 0.32419 0.33104 1.00000
  Nb2 Nb 0.32998 0.32998 0.83747 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.67002 0.67002 0.16253 1.00000
  Nb5 Nb 0.67581 0.67581 0.66896 1.00000
  C1 C 0.16700 0.16700 0.16448 1.00000
  C2 C 0.16438 0.16438 0.66780 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.83562 0.83562 0.33220 1.00000
  C5 C 0.83300 0.83300 0.83552 1.00000
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