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Ta3Os2Ru

Alexandria ALEX

Alex-ID: agm005708467 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3Os2Ru
Alex-ID
agm005708467
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.60
ų
Cell a
4.5228
Å
Cell b
7.3555
Å
Cell c
6.1471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Os2Ru
Ta
6.00 · 50.0%
Os
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-137.8642
eV
Raw total energy
-137.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.0989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ta4OsRu5 Ta4Os5Ru Ta3Os2

Computed at

2023-08-24 17:08:37.277986

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: agm005708467).

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 agm005708467
data_agm005708467
_cell_length_a     4.52282
_cell_length_b     7.35551
_cell_length_c     6.14715
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99996
_cell_angle_gamma  72.09470
_cell_volume       194.59626
_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 0.82707 0.34585 0.75080 1.00000
  Ta2 Ta 0.50000 0.00000 0.24940 1.00000
  Ta3 Ta 0.17293 0.65415 0.24920 1.00000
  Ta4 Ta 0.82708 0.34585 0.24920 1.00000
  Ta5 Ta 0.17292 0.65415 0.75080 1.00000
  Ta6 Ta 0.50000 1.00000 0.75060 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.34505 0.30989 0.50000 1.00000
  Os4 Os 0.65495 0.69011 0.50000 1.00000
  Ru1 Ru 0.34714 0.30573 0.00000 1.00000
  Ru2 Ru 0.65286 0.69427 1.00000 1.00000
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