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Ta4RuW

Alexandria ALEX

Alex-ID: agm005906010 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta4RuW
Alex-ID
agm005906010
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
102.38
ų
Cell a
3.2262
Å
Cell b
3.2262
Å
Cell c
9.8360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4RuW
Ta
4.00 · 66.7%
Ru
1.00 · 16.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2341
eV/atom
Corrected total energy
-71.0442
eV
Raw total energy
-71.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
3.3180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_184_spg123

Decomposition

Ta4RuW

Computed at

2023-07-31 05:07:03.438269

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: agm005906010).

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 agm005906010
data_agm005906010
_cell_length_a     3.22618
_cell_length_b     3.22618
_cell_length_c     9.83600
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00001
_cell_volume       102.37508
_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 0.49997 0.49997 0.83912 1.00000
  Ta2 Ta 0.50003 0.50003 0.16088 1.00000
  Ta3 Ta 0.99997 0.99997 0.66327 1.00000
  Ta4 Ta 0.00003 0.00003 0.33673 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
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