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Ta3Nb2W3

Alexandria ALEX

Alex-ID: agm003332076 · Space group: Immm (#71)

Basic Information

Formula
Ta3Nb2W3
Alex-ID
agm003332076
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
138.46
ų
Cell a
4.5633
Å
Cell b
4.6403
Å
Cell c
7.3054
Å
α angle
108.56
°
β angle
108.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Nb2W3
Ta
3.00 · 37.5%
Nb
2.00 · 25.0%
W
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0553
eV/atom
Corrected total energy
-94.9993
eV
Raw total energy
-94.9993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

TaNb10 Ta3W4 Ta3W2

Computed at

2022-01-22 21:29:39.999625

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: agm003332076).

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 agm003332076
data_agm003332076
_cell_length_a     4.56335
_cell_length_b     4.64031
_cell_length_c     7.30542
_cell_angle_alpha  108.56430
_cell_angle_beta   108.19948
_cell_angle_gamma  90.00000
_cell_volume       138.45772
_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 0.12237 0.62241 0.24475 1.00000
  Ta2 Ta 0.87763 0.37759 0.75525 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.24886 0.24887 0.49772 1.00000
  Nb2 Nb 0.75114 0.75113 0.50228 1.00000
  W1 W 0.62432 0.12424 0.24864 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  W3 W 0.37568 0.87576 0.75136 1.00000
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