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Ta3NbW

Alexandria ALEX

Alex-ID: agm005757956 · Space group: C2/m (#12)

Basic Information

Formula
Ta3NbW
Alex-ID
agm005757956
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.45
ų
Cell a
4.6337
Å
Cell b
5.7137
Å
Cell c
7.1524
Å
α angle
97.48
°
β angle
108.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3NbW
Ta
6.00 · 60.0%
Nb
2.00 · 20.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.0415
eV/atom
Corrected total energy
-117.5770
eV
Raw total energy
-117.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.5622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4879_spg12

Decomposition

Ta2Nb TaNb4 Ta3W2

Computed at

2023-07-04 20:35:41.933063

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: agm005757956).

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 agm005757956
data_agm005757956
_cell_length_a     4.63366
_cell_length_b     5.71372
_cell_length_c     7.15243
_cell_angle_alpha  97.47622
_cell_angle_beta   108.90028
_cell_angle_gamma  90.00000
_cell_volume       177.45145
_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 0.99682 0.74723 0.99364 1.00000
  Ta2 Ta 0.00318 0.25277 0.00636 1.00000
  Ta3 Ta 0.39905 0.04759 0.79811 1.00000
  Ta4 Ta 0.60095 0.95241 0.20189 1.00000
  Ta5 Ta 0.20001 0.64483 0.40003 1.00000
  Ta6 Ta 0.79999 0.35517 0.59997 1.00000
  Nb1 Nb 0.80033 0.85122 0.60066 1.00000
  Nb2 Nb 0.19967 0.14878 0.39934 1.00000
  W1 W 0.59717 0.45269 0.19433 1.00000
  W2 W 0.40283 0.54731 0.80567 1.00000
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