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Tb6SmSc3

Alexandria ALEX

Alex-ID: agm006018971 · Space group: R32 (#155)

Basic Information

Formula
Tb6SmSc3
Alex-ID
agm006018971
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
304.51
ų
Cell a
9.6338
Å
Cell b
9.6338
Å
Cell c
6.7298
Å
α angle
44.29
°
β angle
44.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6SmSc3
Tb
6.00 · 60.0%
Sm
1.00 · 10.0%
Sc
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
0.1877
eV/atom
Corrected total energy
-49.6350
eV
Raw total energy
-49.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.5268
Total magnetisation
1.0195
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Tb5Sm Tb Sc

Computed at

2023-09-21 10:56:42

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: agm006018971).

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 agm006018971
data_agm006018971
_cell_length_a     9.63381
_cell_length_b     9.63381
_cell_length_c     6.72979
_cell_angle_alpha  44.29460
_cell_angle_beta   44.29461
_cell_angle_gamma  60.00000
_cell_volume       304.51074
_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 0.89991 0.56031 0.30010 1.00000
  Tb2 Tb 0.23968 0.89991 0.30010 1.00000
  Tb3 Tb 0.56031 0.23968 0.30010 1.00000
  Tb4 Tb 0.06451 0.39987 0.80006 1.00000
  Tb5 Tb 0.73556 0.06451 0.80006 1.00000
  Tb6 Tb 0.39987 0.73556 0.80006 1.00000
  Sm1 Sm 0.90001 0.90001 0.29998 1.00000
  Sc1 Sc 0.40000 0.40000 0.79999 1.00000
  Sc2 Sc 0.64016 0.64016 0.07952 1.00000
  Sc3 Sc 0.15999 0.15999 0.52004 1.00000
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