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TaTi3(NbC2)4

Alexandria ALEX

Alex-ID: agm045404556 · Space group: R-3m (#166)

Basic Information

Formula
TaTi3(NbC2)4
Alex-ID
agm045404556
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.42
ų
Cell a
6.2865
Å
Cell b
6.2865
Å
Cell c
6.2865
Å
α angle
59.94
°
β angle
59.94
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi3(NbC2)4
Ta
1.00 · 6.3%
Ti
3.00 · 18.8%
Nb
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.6462
eV/atom
Corrected total energy
-159.9472
eV
Raw total energy
-159.9472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TaTi3C4 Nb6C5 C

Computed at

2024-08-13 18:39:55.570282

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: agm045404556).

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 agm045404556
data_agm045404556
_cell_length_a     6.28646
_cell_length_b     6.28646
_cell_length_c     6.28646
_cell_angle_alpha  59.93555
_cell_angle_beta   59.93555
_cell_angle_gamma  59.93555
_cell_volume       175.41549
_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
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  C1 C 0.24878 0.24878 0.74602 1.00000
  C2 C 0.24878 0.74602 0.24878 1.00000
  C3 C 0.25231 0.25231 0.25231 1.00000
  C4 C 0.74602 0.24878 0.24878 1.00000
  C5 C 0.25398 0.75122 0.75122 1.00000
  C6 C 0.74769 0.74769 0.74769 1.00000
  C7 C 0.75122 0.25398 0.75122 1.00000
  C8 C 0.75122 0.75122 0.25398 1.00000
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