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Ta2(OsRu)3

Alexandria ALEX

Alex-ID: agm009777634 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ta2(OsRu)3
Alex-ID
agm009777634
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
120.15
ų
Cell a
3.9111
Å
Cell b
3.9162
Å
Cell c
7.8447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2(OsRu)3
Ta
2.00 · 25.0%
Os
3.00 · 37.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.1684
eV/atom
Corrected total energy
-86.5693
eV
Raw total energy
-86.5693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
10.2937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_309_spg10

Decomposition

TaOs7 Ta3Ru5 Os

Computed at

2024-04-10 14:36:53.475829

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: agm009777634).

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 agm009777634
data_agm009777634
_cell_length_a     3.91112
_cell_length_b     3.91615
_cell_length_c     7.84472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.15414
_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 0.00000 0.00000 0.75061 1.00000
  Ta2 Ta 0.00000 0.00000 0.24939 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.74958 1.00000
  Ru2 Ru 0.50000 0.50000 0.25042 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
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