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Ta5W11

Alexandria ALEX

Alex-ID: agm003220732 · Space group: Pm (#6)

Basic Information

Formula
Ta5W11
Alex-ID
agm003220732
Elements
2
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
267.05
ų
Cell a
6.4394
Å
Cell b
6.4388
Å
Cell c
6.4408
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5W11
Ta
5.00 · 31.3%
W
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.0836
eV/atom
Corrected total energy
-203.0856
eV
Raw total energy
-203.0856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B11_0_spg6

Decomposition

Ta2W5 TaW2

Computed at

2021-12-06 21:47:14.361006

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: agm003220732).

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 agm003220732
data_agm003220732
_cell_length_a     6.43939
_cell_length_b     6.43875
_cell_length_c     6.44078
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97228
_cell_angle_gamma  90.00000
_cell_volume       267.04506
_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 0.49646 0.00000 0.99667 1.00000
  Ta2 Ta 0.49704 0.00000 0.50251 1.00000
  Ta3 Ta 0.75149 0.74858 0.24857 1.00000
  Ta4 Ta 0.00367 0.50000 0.50336 1.00000
  Ta5 Ta 0.75149 0.25142 0.24857 1.00000
  W1 W 0.00197 0.00000 0.99753 1.00000
  W2 W 0.00212 0.00000 0.50208 1.00000
  W3 W 0.24885 0.74883 0.24906 1.00000
  W4 W 0.24845 0.74866 0.75153 1.00000
  W5 W 0.75103 0.74878 0.75111 1.00000
  W6 W 0.00289 0.50000 0.99765 1.00000
  W7 W 0.49792 0.50000 0.99753 1.00000
  W8 W 0.49829 0.50000 0.50214 1.00000
  W9 W 0.24885 0.25117 0.24906 1.00000
  W10 W 0.24845 0.25134 0.75153 1.00000
  W11 W 0.75103 0.25122 0.75111 1.00000
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