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Tb(Sm3Sc)2

Alexandria ALEX

Alex-ID: agm005645809 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb(Sm3Sc)2
Alex-ID
agm005645809
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
561.86
ų
Cell a
5.5944
Å
Cell b
11.7949
Å
Cell c
11.7949
Å
α angle
48.36
°
β angle
103.66
°
γ angle
103.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Sm3Sc)2
Tb
2.00 · 11.1%
Sm
12.00 · 66.7%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
0.0761
eV/atom
Corrected total energy
-89.9029
eV
Raw total energy
-89.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1477_spg12

Decomposition

Tb2Sm Sm Sc

Computed at

2023-07-09 09:20:11.582864

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: agm005645809).

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 agm005645809
data_agm005645809
_cell_length_a     5.59443
_cell_length_b     11.79490
_cell_length_c     11.79490
_cell_angle_alpha  48.36414
_cell_angle_beta   103.65637
_cell_angle_gamma  103.65637
_cell_volume       561.86495
_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 0.25000 0.24956 0.75044 1.00000
  Tb2 Tb 0.75000 0.75044 0.24956 1.00000
  Sm1 Sm 0.83590 0.50387 0.66975 1.00000
  Sm2 Sm 0.66410 0.33025 0.49613 1.00000
  Sm3 Sm 0.16410 0.49613 0.33025 1.00000
  Sm4 Sm 0.33590 0.66975 0.50387 1.00000
  Sm5 Sm 0.92091 0.92150 0.42078 1.00000
  Sm6 Sm 0.57909 0.57922 0.07850 1.00000
  Sm7 Sm 0.07909 0.07850 0.57922 1.00000
  Sm8 Sm 0.42091 0.42078 0.92150 1.00000
  Sm9 Sm 0.16259 0.82914 0.99704 1.00000
  Sm10 Sm 0.33741 0.00296 0.17086 1.00000
  Sm11 Sm 0.83741 0.17086 0.00296 1.00000
  Sm12 Sm 0.66259 0.99704 0.82914 1.00000
  Sc1 Sc 0.00016 0.66648 0.83324 1.00000
  Sc2 Sc 0.49984 0.16676 0.33352 1.00000
  Sc3 Sc 0.99984 0.33352 0.16676 1.00000
  Sc4 Sc 0.50016 0.83324 0.66648 1.00000
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