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Ta6Nb2W

Alexandria ALEX

Alex-ID: agm005690960 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ta6Nb2W
Alex-ID
agm005690960
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
360.49
ų
Cell a
4.6776
Å
Cell b
12.7055
Å
Cell c
12.7055
Å
α angle
28.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Nb2W
Ta
12.00 · 66.7%
Nb
4.00 · 22.2%
W
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5328
eV/atom
Formation energy
0.4915
eV/atom
Corrected total energy
-199.5699
eV
Raw total energy
-199.5699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
18.8778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2945_spg63

Decomposition

Ta5W2 Ta2Nb Ta3W2

Computed at

2023-07-08 21:05:48.869945

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: agm005690960).

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 agm005690960
data_agm005690960
_cell_length_a     4.67756
_cell_length_b     12.70551
_cell_length_c     12.70551
_cell_angle_alpha  28.51662
_cell_angle_beta   90.00120
_cell_angle_gamma  90.00119
_cell_volume       360.49385
_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 0.24999 0.76920 0.54462 1.00000
  Ta2 Ta 0.25001 0.45538 0.23080 1.00000
  Ta3 Ta 0.75001 0.23080 0.45538 1.00000
  Ta4 Ta 0.74999 0.54462 0.76920 1.00000
  Ta5 Ta 0.75001 0.01104 0.27734 1.00000
  Ta6 Ta 0.74999 0.72266 0.98896 1.00000
  Ta7 Ta 0.24999 0.98896 0.72266 1.00000
  Ta8 Ta 0.25001 0.27734 0.01104 1.00000
  Ta9 Ta 0.24997 0.76909 0.11227 1.00000
  Ta10 Ta 0.25003 0.88773 0.23091 1.00000
  Ta11 Ta 0.75003 0.23091 0.88773 1.00000
  Ta12 Ta 0.74997 0.11227 0.76909 1.00000
  Nb1 Nb 0.25000 0.62480 0.87735 1.00000
  Nb2 Nb 0.25000 0.12265 0.37520 1.00000
  Nb3 Nb 0.75000 0.37520 0.12265 1.00000
  Nb4 Nb 0.75000 0.87735 0.62480 1.00000
  W1 W 0.25000 0.18875 0.81125 1.00000
  W2 W 0.75000 0.81125 0.18875 1.00000
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