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TbScRu

Alexandria ALEX

Alex-ID: agm005642000 · Space group: P-62m (#189)

Basic Information

Formula
TbScRu
Alex-ID
agm005642000
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
390.19
ų
Cell a
7.3428
Å
Cell b
8.4478
Å
Cell c
8.4478
Å
α angle
59.30
°
β angle
64.24
°
γ angle
64.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbScRu
Tb
6.00 · 33.3%
Sc
6.00 · 33.3%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.4208
eV/atom
Corrected total energy
-129.0131
eV
Raw total energy
-129.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.4290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Tb3Ru Sc3Ru2

Computed at

2023-06-18 09:59:38.250089

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: agm005642000).

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 agm005642000
data_agm005642000
_cell_length_a     7.34285
_cell_length_b     8.44781
_cell_length_c     8.44781
_cell_angle_alpha  59.29747
_cell_angle_beta   64.24012
_cell_angle_gamma  64.24013
_cell_volume       390.18886
_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 0.16809 0.04260 0.54260 1.00000
  Tb2 Tb 0.75329 0.95740 0.45740 1.00000
  Tb3 Tb 0.33859 0.74996 0.24996 1.00000
  Tb4 Tb 0.33851 0.25004 0.75004 1.00000
  Tb5 Tb 0.75329 0.45741 0.95741 1.00000
  Tb6 Tb 0.16811 0.54259 0.04259 1.00000
  Sc1 Sc 0.00401 1.00000 0.00000 1.00000
  Sc2 Sc 0.00401 0.50000 0.50000 1.00000
  Sc3 Sc 0.75331 0.37472 0.37469 1.00000
  Sc4 Sc 0.50271 0.62528 0.62531 1.00000
  Sc5 Sc 0.50271 0.12531 0.12528 1.00000
  Sc6 Sc 0.75331 0.87469 0.87472 1.00000
  Ru1 Ru 0.75330 0.25004 0.75004 1.00000
  Ru2 Ru 0.75338 0.74996 0.24996 1.00000
  Ru3 Ru 0.08653 0.16669 0.16674 1.00000
  Ru4 Ru 0.41996 0.83331 0.83326 1.00000
  Ru5 Ru 0.41996 0.33326 0.33331 1.00000
  Ru6 Ru 0.08653 0.66674 0.66669 1.00000
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