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Tb3ScRu3

Alexandria ALEX

Alex-ID: agm005904321 · Space group: R3m (#160)

Basic Information

Formula
Tb3ScRu3
Alex-ID
agm005904321
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
148.08
ų
Cell a
5.7517
Å
Cell b
5.8366
Å
Cell c
5.7517
Å
α angle
109.77
°
β angle
109.17
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ScRu3
Tb
3.00 · 42.9%
Sc
1.00 · 14.3%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3606
eV/atom
Corrected total energy
-50.5802
eV
Raw total energy
-50.5802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
3.3790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

Tb4Ru3 Tb5Ru3 ScRu

Computed at

2023-08-06 16:07:47.461721

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: agm005904321).

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 agm005904321
data_agm005904321
_cell_length_a     5.75169
_cell_length_b     5.83658
_cell_length_c     5.75169
_cell_angle_alpha  109.77050
_cell_angle_beta   109.17030
_cell_angle_gamma  109.77049
_cell_volume       148.08454
_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 0.41362 0.00357 1.00000 1.00000
  Tb2 Tb 0.58638 0.58996 0.58638 1.00000
  Tb3 Tb 0.00000 0.00357 0.41362 1.00000
  Sc1 Sc 0.00000 0.41665 0.00000 1.00000
  Ru1 Ru 0.49191 0.50105 1.00000 1.00000
  Ru2 Ru 0.50809 0.00914 0.50809 1.00000
  Ru3 Ru 1.00000 0.50105 0.49191 1.00000
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