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Ta5Nb2W5

Alexandria ALEX

Alex-ID: agm005653880 · Space group: C2/m (#12)

Basic Information

Formula
Ta5Nb2W5
Alex-ID
agm005653880
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.29
ų
Cell a
4.5780
Å
Cell b
5.3927
Å
Cell c
9.6510
Å
α angle
75.18
°
β angle
76.28
°
γ angle
64.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Nb2W5
Ta
5.00 · 41.7%
Nb
2.00 · 16.7%
W
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-145.0494
eV
Raw total energy
-145.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

TaNb10 Ta3W4 Ta3W2

Computed at

2023-06-19 03:39:40.416068

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: agm005653880).

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 agm005653880
data_agm005653880
_cell_length_a     4.57804
_cell_length_b     5.39267
_cell_length_c     9.65101
_cell_angle_alpha  75.18222
_cell_angle_beta   76.27989
_cell_angle_gamma  64.88295
_cell_volume       206.29480
_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 0.83488 0.82795 0.50228 1.00000
  Ta2 Ta 0.25141 0.74693 0.75025 1.00000
  Ta3 Ta 0.74859 0.25307 0.24975 1.00000
  Ta4 Ta 0.16512 0.17205 0.49772 1.00000
  Ta5 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.91841 0.41043 0.75276 1.00000
  Nb2 Nb 0.08159 0.58957 0.24724 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.33213 0.33319 0.00255 1.00000
  W3 W 0.41868 0.91487 0.24777 1.00000
  W4 W 0.58132 0.08513 0.75223 1.00000
  W5 W 0.66787 0.66681 0.99745 1.00000
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