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TbTa2Ru3

Alexandria ALEX

Alex-ID: agm034166838 · Space group: P-3m1 (#164)

Basic Information

Formula
TbTa2Ru3
Alex-ID
agm034166838
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
205.68
ų
Cell a
4.5613
Å
Cell b
4.5613
Å
Cell c
11.4152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTa2Ru3
Tb
2.00 · 16.7%
Ta
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.3217
eV/atom
Corrected total energy
-116.1905
eV
Raw total energy
-116.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4886_spg2

Decomposition

TbTa2Ru3

Computed at

2025-04-14 06:43:39

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: agm034166838).

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 agm034166838
data_agm034166838
_cell_length_a     4.56131
_cell_length_b     4.56131
_cell_length_c     11.41520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.68042
_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
  Tb1 Tb 0.33333 0.66667 0.67018 1.00000
  Tb2 Tb 0.66667 0.33333 0.32982 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.33333 0.66667 0.15957 1.00000
  Ta3 Ta 0.66667 0.33333 0.84043 1.00000
  Ta4 Ta 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.41728 1.00000
  Ru2 Ru 0.66667 0.33333 0.07348 1.00000
  Ru3 Ru 0.00000 0.00000 0.76493 1.00000
  Ru4 Ru 0.00000 0.00000 0.23507 1.00000
  Ru5 Ru 0.33333 0.66667 0.92652 1.00000
  Ru6 Ru 0.66667 0.33333 0.58272 1.00000
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