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Ta2RuPt6

Alexandria ALEX

Alex-ID: agm005671265 · Space group: C2/m (#12)

Basic Information

Formula
Ta2RuPt6
Alex-ID
agm005671265
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.19
ų
Cell a
3.9223
Å
Cell b
6.3206
Å
Cell c
6.3660
Å
α angle
107.80
°
β angle
107.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2RuPt6
Ta
2.00 · 22.2%
Ru
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.5544
eV/atom
Corrected total energy
-74.4991
eV
Raw total energy
-74.4991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
6.0151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

TaPt3 Ru

Computed at

2023-07-09 07:51:45.279970

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: agm005671265).

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 agm005671265
data_agm005671265
_cell_length_a     3.92233
_cell_length_b     6.32059
_cell_length_c     6.36604
_cell_angle_alpha  107.79985
_cell_angle_beta   107.94278
_cell_angle_gamma  90.00000
_cell_volume       142.18530
_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 0.94214 0.18239 0.88429 1.00000
  Ta2 Ta 0.05786 0.81761 0.11571 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.39710 0.83352 0.79419 1.00000
  Pt2 Pt 0.60290 0.16648 0.20581 1.00000
  Pt3 Pt 0.71740 0.83735 0.43481 1.00000
  Pt4 Pt 0.16402 0.50562 0.32804 1.00000
  Pt5 Pt 0.28260 0.16265 0.56519 1.00000
  Pt6 Pt 0.83598 0.49438 0.67196 1.00000
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