Navigation

HEAS Data Platform · Materials Science Database

Ta2Nb3WC6

Alexandria ALEX

Alex-ID: agm044100791 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb3WC6
Alex-ID
agm044100791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.66
ų
Cell a
5.4812
Å
Cell b
5.4812
Å
Cell c
5.4958
Å
α angle
80.50
°
β angle
80.50
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb3WC6
Ta
2.00 · 16.7%
Nb
3.00 · 25.0%
W
1.00 · 8.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.3883
eV/atom
Corrected total energy
-126.8701
eV
Raw total energy
-126.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ta3NbC4 Nb6C5 C WC

Computed at

2024-10-14 10:48:20.298960

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: agm044100791).

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 agm044100791
data_agm044100791
_cell_length_a     5.48120
_cell_length_b     5.48120
_cell_length_c     5.49577
_cell_angle_alpha  80.50217
_cell_angle_beta   80.50217
_cell_angle_gamma  120.19867
_cell_volume       134.65959
_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 0.66580 0.33420 0.00000 1.00000
  Ta2 Ta 0.33420 0.66580 0.00000 1.00000
  Nb1 Nb 0.83492 0.16508 0.50000 1.00000
  Nb2 Nb 0.16508 0.83492 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  C1 C 0.58625 0.91976 0.24328 1.00000
  C2 C 0.74916 0.74916 0.75497 1.00000
  C3 C 0.41375 0.08024 0.75672 1.00000
  C4 C 0.91976 0.58625 0.24328 1.00000
  C5 C 0.25084 0.25084 0.24503 1.00000
  C6 C 0.08024 0.41375 0.75672 1.00000
Get direct link