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TbSm3Ru

Alexandria ALEX

Alex-ID: agm005823948 · Space group: C2/m (#12)

Basic Information

Formula
TbSm3Ru
Alex-ID
agm005823948
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.83
ų
Cell a
7.3588
Å
Cell b
7.3588
Å
Cell c
7.3805
Å
α angle
108.81
°
β angle
111.46
°
γ angle
108.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3Ru
Tb
2.00 · 20.0%
Sm
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-57.9050
eV
Raw total energy
-57.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.6806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5112_spg46

Decomposition

Sm3Ru Tb5Ru2 Sm

Computed at

2023-07-05 15:49:30.862869

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: agm005823948).

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 agm005823948
data_agm005823948
_cell_length_a     7.35884
_cell_length_b     7.35884
_cell_length_c     7.38051
_cell_angle_alpha  108.81164
_cell_angle_beta   111.46080
_cell_angle_gamma  108.03817
_cell_volume       307.83031
_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 0.70182 0.05057 0.75239 1.00000
  Tb2 Tb 0.29818 0.94943 0.24761 1.00000
  Sm1 Sm 0.84570 0.05015 0.29188 1.00000
  Sm2 Sm 0.24173 0.44618 0.29188 1.00000
  Sm3 Sm 0.75827 0.55382 0.70812 1.00000
  Sm4 Sm 0.70710 0.44928 0.15638 1.00000
  Sm5 Sm 0.15430 0.94985 0.70812 1.00000
  Sm6 Sm 0.29290 0.55072 0.84362 1.00000
  Ru1 Ru 0.61793 0.75093 0.36886 1.00000
  Ru2 Ru 0.38207 0.24907 0.63114 1.00000
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