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Ta3CoRu2

Alexandria ALEX

Alex-ID: agm005708476 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3CoRu2
Alex-ID
agm005708476
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.61
ų
Cell a
4.3796
Å
Cell b
7.1130
Å
Cell c
6.2624
Å
α angle
90.00
°
β angle
90.01
°
γ angle
72.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3CoRu2
Ta
6.00 · 50.0%
Co
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.2761
eV/atom
Corrected total energy
-125.7802
eV
Raw total energy
-125.7802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
8.6255
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ta7Ru3 Ta5(CoRu2)2 Ta2Co

Computed at

2023-08-29 14:44:55.300434

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: agm005708476).

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 agm005708476
data_agm005708476
_cell_length_a     4.37958
_cell_length_b     7.11299
_cell_length_c     6.26240
_cell_angle_alpha  90.00327
_cell_angle_beta   90.01062
_cell_angle_gamma  72.06987
_cell_volume       185.61103
_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 0.82533 0.34958 0.76665 1.00000
  Ta2 Ta 0.49997 0.00000 0.25303 1.00000
  Ta3 Ta 0.17467 0.65042 0.23335 1.00000
  Ta4 Ta 0.82509 0.34958 0.23335 1.00000
  Ta5 Ta 0.17491 0.65042 0.76665 1.00000
  Ta6 Ta 0.50003 1.00000 0.74697 1.00000
  Co1 Co 0.35905 0.28190 1.00000 1.00000
  Co2 Co 0.64095 0.71810 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33274 0.33452 0.50000 1.00000
  Ru4 Ru 0.66726 0.66548 0.50000 1.00000
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