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TaGa2Ru

Alexandria ALEX

Alex-ID: agm002831270 · Space group: I-42d (#122)

Basic Information

Formula
TaGa2Ru
Alex-ID
agm002831270
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
133.49
ų
Cell a
7.0337
Å
Cell b
7.0337
Å
Cell c
5.6583
Å
α angle
51.57
°
β angle
51.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaGa2Ru
Ru
2.00 · 25.0%
Ga
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5787
eV/atom
Formation energy
0.1692
eV/atom
Corrected total energy
-53.0207
eV
Raw total energy
-53.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5632
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ga3Ru Ta3Ga2 TaGaRu2

Computed at

2023-03-25 17:29:40.374312

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: agm002831270).

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 agm002831270
data_agm002831270
_cell_length_a     7.03370
_cell_length_b     7.03370
_cell_length_c     5.65831
_cell_angle_alpha  51.57153
_cell_angle_beta   51.57153
_cell_angle_gamma  90.00000
_cell_volume       133.48528
_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 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.60458 0.12500 0.25000 1.00000
  Ga2 Ga 0.14542 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.39542 0.75000 1.00000
  Ga4 Ga 0.87500 0.85458 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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