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TaTi2NbC4

Alexandria ALEX

Alex-ID: agm040165643 · Space group: Imma (#74)

Basic Information

Formula
TaTi2NbC4
Alex-ID
agm040165643
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
172.65
ų
Cell a
6.2503
Å
Cell b
6.2503
Å
Cell c
6.2503
Å
α angle
119.98
°
β angle
120.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2NbC4
Ta
2.00 · 12.5%
Ti
4.00 · 25.0%
Nb
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.7091
eV/atom
Corrected total energy
-160.5613
eV
Raw total energy
-160.5613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.6219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TaTi2C3 Nb6C5 C

Computed at

2024-08-13 18:33:09.172623

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: agm040165643).

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 agm040165643
data_agm040165643
_cell_length_a     6.25031
_cell_length_b     6.25031
_cell_length_c     6.25031
_cell_angle_alpha  119.98092
_cell_angle_beta   120.02652
_cell_angle_gamma  89.99356
_cell_volume       172.64923
_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 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  C1 C 0.25116 0.25598 0.50482 1.00000
  C2 C 0.25116 0.74635 0.99518 1.00000
  C3 C 0.74884 0.25365 0.00482 1.00000
  C4 C 0.74884 0.74402 0.49518 1.00000
  C5 C 0.24993 0.74757 0.50237 1.00000
  C6 C 0.74520 0.74757 0.99763 1.00000
  C7 C 0.25480 0.25243 0.00237 1.00000
  C8 C 0.75007 0.25243 0.49763 1.00000
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