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TaNb3W8

Alexandria ALEX

Alex-ID: agm017157104 · Space group: Immm (#71)

Basic Information

Formula
TaNb3W8
Alex-ID
agm017157104
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.93
ų
Cell a
7.0306
Å
Cell b
7.0306
Å
Cell c
7.0306
Å
α angle
142.24
°
β angle
99.37
°
γ angle
92.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb3W8
Ta
1.00 · 8.3%
Nb
3.00 · 25.0%
W
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-146.6655
eV
Raw total energy
-146.6655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
5.9933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_250_spg121

Decomposition

Nb2W5 NbW TaW2

Computed at

2024-12-05 10:27:19.644089

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: agm017157104).

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 agm017157104
data_agm017157104
_cell_length_a     7.03058
_cell_length_b     7.03058
_cell_length_c     7.03058
_cell_angle_alpha  142.23861
_cell_angle_beta   99.37251
_cell_angle_gamma  92.66978
_cell_volume       200.93432
_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 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.25061 0.50000 0.75061 1.00000
  Nb2 Nb 0.74939 0.50000 0.24939 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  W1 W 0.32964 0.32964 0.00000 1.00000
  W2 W 0.82955 0.32955 0.50000 1.00000
  W3 W 0.67036 0.67036 0.00000 1.00000
  W4 W 0.17045 0.67045 0.50000 1.00000
  W5 W 0.57984 0.82982 0.75002 1.00000
  W6 W 0.92020 0.17018 0.75002 1.00000
  W7 W 0.42016 0.17018 0.24998 1.00000
  W8 W 0.07980 0.82982 0.24998 1.00000
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