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Ta2NbC2

Alexandria ALEX

Alex-ID: agm005960291 · Space group: C2/c (#15)

Basic Information

Formula
Ta2NbC2
Alex-ID
agm005960291
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
131.52
ų
Cell a
5.4288
Å
Cell b
5.4288
Å
Cell c
5.4781
Å
α angle
100.23
°
β angle
100.23
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NbC2
Ta
4.00 · 40.0%
Nb
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.5610
eV/atom
Corrected total energy
-110.0555
eV
Raw total energy
-110.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1538_spg2

Decomposition

Ta2Nb2C3 Ta2C

Computed at

2023-08-03 11:30:13.959474

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: agm005960291).

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 agm005960291
data_agm005960291
_cell_length_a     5.42880
_cell_length_b     5.42879
_cell_length_c     5.47809
_cell_angle_alpha  100.22933
_cell_angle_beta   100.22958
_cell_angle_gamma  119.48557
_cell_volume       131.52041
_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 0.75128 0.24873 0.75000 1.00000
  Ta2 Ta 0.57419 0.42581 0.25000 1.00000
  Ta3 Ta 0.42581 0.57419 0.75000 1.00000
  Ta4 Ta 0.24873 0.75128 0.25000 1.00000
  Nb1 Nb 0.07613 0.92388 0.75000 1.00000
  Nb2 Nb 0.92388 0.07613 0.25000 1.00000
  C1 C 0.83011 0.66309 0.99987 1.00000
  C2 C 0.66310 0.83011 0.49987 1.00000
  C3 C 0.16989 0.33691 0.00013 1.00000
  C4 C 0.33691 0.16989 0.50013 1.00000
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