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TaNb2C3

Alexandria ALEX

Alex-ID: agm005652239 · Space group: C2/m (#12)

Basic Information

Formula
TaNb2C3
Alex-ID
agm005652239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.52
ų
Cell a
5.5141
Å
Cell b
5.5141
Å
Cell c
5.5083
Å
α angle
99.62
°
β angle
99.62
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2C3
Ta
2.00 · 16.7%
Nb
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.5163
eV/atom
Corrected total energy
-125.5236
eV
Raw total energy
-125.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
2.7301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Ta3NbC4 Nb6C5 C

Computed at

2023-08-07 08:34:32.063359

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: agm005652239).

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 agm005652239
data_agm005652239
_cell_length_a     5.51408
_cell_length_b     5.51408
_cell_length_c     5.50834
_cell_angle_alpha  99.61943
_cell_angle_beta   99.61941
_cell_angle_gamma  120.11210
_cell_volume       136.51940
_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 0.99950 0.00050 1.00000 1.00000
  Ta2 Ta 0.66717 0.33283 0.00000 1.00000
  Nb1 Nb 0.83334 0.16666 0.50000 1.00000
  Nb2 Nb 0.33333 0.66667 0.00000 1.00000
  Nb3 Nb 0.16821 0.83179 0.50000 1.00000
  Nb4 Nb 0.49846 0.50154 0.50000 1.00000
  C1 C 0.58734 0.92068 0.75352 1.00000
  C2 C 0.07932 0.41265 0.24648 1.00000
  C3 C 0.91461 0.58491 0.75361 1.00000
  C4 C 0.25158 0.24794 0.75361 1.00000
  C5 C 0.41509 0.08539 0.24639 1.00000
  C6 C 0.75206 0.74842 0.24639 1.00000
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