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Ta6Ru5Pt

Alexandria ALEX

Alex-ID: agm006132007 · Space group: Immm (#71)

Basic Information

Formula
Ta6Ru5Pt
Alex-ID
agm006132007
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.71
ų
Cell a
4.2250
Å
Cell b
7.1793
Å
Cell c
7.6245
Å
α angle
118.09
°
β angle
106.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Ru5Pt
Ru
5.00 · 41.7%
Pt
1.00 · 8.3%
Ta
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.3493
eV/atom
Corrected total energy
-127.7747
eV
Raw total energy
-127.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
10.9311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

TaRu TaPt

Computed at

2023-09-04 19:07:42.249606

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: agm006132007).

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 agm006132007
data_agm006132007
_cell_length_a     4.22497
_cell_length_b     7.17929
_cell_length_c     7.62448
_cell_angle_alpha  118.08681
_cell_angle_beta   106.08533
_cell_angle_gamma  89.99927
_cell_volume       193.71002
_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
  Ru1 Ru 0.65693 0.15693 0.31386 1.00000
  Ru2 Ru 0.32588 0.32588 0.65175 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.67412 0.67412 0.34825 1.00000
  Ru5 Ru 0.34307 0.84307 0.68614 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.83209 0.57573 0.66419 1.00000
  Ta2 Ta 0.83210 0.08845 0.66419 1.00000
  Ta3 Ta 0.49999 0.73567 1.00000 1.00000
  Ta4 Ta 0.50001 0.26433 0.00000 1.00000
  Ta5 Ta 0.16790 0.91155 0.33581 1.00000
  Ta6 Ta 0.16791 0.42427 0.33581 1.00000
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