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Ta6C2N

Alexandria ALEX

Alex-ID: agm005649574 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ta6C2N
Alex-ID
agm005649574
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
252.79
ų
Cell a
5.1675
Å
Cell b
5.1675
Å
Cell c
9.4664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6C2N
Ta
12.00 · 66.7%
C
4.00 · 22.2%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-0.6040
eV/atom
Corrected total energy
-205.9039
eV
Raw total energy
-205.9039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
12.1134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

Ta2N Ta2C

Computed at

2023-07-06 14:06:45.104470

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: agm005649574).

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 agm005649574
data_agm005649574
_cell_length_a     5.16754
_cell_length_b     5.16754
_cell_length_c     9.46642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.78595
_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 0.70671 0.70671 0.16584 1.00000
  Ta2 Ta 0.70671 0.70671 0.83416 1.00000
  Ta3 Ta 0.70734 0.70734 0.50000 1.00000
  Ta4 Ta 0.79266 0.20734 0.00000 1.00000
  Ta5 Ta 0.79329 0.20671 0.33416 1.00000
  Ta6 Ta 0.79329 0.20671 0.66584 1.00000
  Ta7 Ta 0.20671 0.79329 0.33416 1.00000
  Ta8 Ta 0.20671 0.79329 0.66584 1.00000
  Ta9 Ta 0.20734 0.79266 0.00000 1.00000
  Ta10 Ta 0.29266 0.29266 0.50000 1.00000
  Ta11 Ta 0.29329 0.29329 0.16584 1.00000
  Ta12 Ta 0.29329 0.29329 0.83416 1.00000
  C1 C 0.50000 0.50000 0.33361 1.00000
  C2 C 0.50000 0.50000 0.66639 1.00000
  C3 C 0.00000 0.00000 0.16639 1.00000
  C4 C 0.00000 0.00000 0.83361 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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