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Nb6TcW

Alexandria ALEX

Alex-ID: agm005806687 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nb6TcW
Alex-ID
agm005806687
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.15
ų
Cell a
4.5945
Å
Cell b
4.5945
Å
Cell c
7.3488
Å
α angle
71.78
°
β angle
71.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6TcW
Nb
6.00 · 75.0%
Tc
1.00 · 12.5%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.1239
eV/atom
Corrected total energy
-84.7289
eV
Raw total energy
-84.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Nb4Tc Nb8Tc NbW

Computed at

2023-07-25 00:01:33.113425

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: agm005806687).

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 agm005806687
data_agm005806687
_cell_length_a     4.59453
_cell_length_b     4.59454
_cell_length_c     7.34885
_cell_angle_alpha  71.78424
_cell_angle_beta   71.78418
_cell_angle_gamma  90.00001
_cell_volume       139.15003
_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
  Nb1 Nb 0.74758 0.74757 0.50485 1.00000
  Nb2 Nb 0.62097 0.12098 0.75803 1.00000
  Nb3 Nb 0.12098 0.62098 0.75803 1.00000
  Nb4 Nb 0.37903 0.87902 0.24197 1.00000
  Nb5 Nb 0.25242 0.25243 0.49515 1.00000
  Nb6 Nb 0.87902 0.37902 0.24197 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
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