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Tb5(SmSc2)2

Alexandria ALEX

Alex-ID: agm005643299 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(SmSc2)2
Alex-ID
agm005643299
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.71
ų
Cell a
3.5671
Å
Cell b
8.6329
Å
Cell c
11.7791
Å
α angle
114.41
°
β angle
98.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(SmSc2)2
Tb
5.00 · 45.5%
Sm
2.00 · 18.2%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
0.0517
eV/atom
Corrected total energy
-57.3664
eV
Raw total energy
-57.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1578
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_723_spg12

Decomposition

Tb5Sm Tb2Sm Sc

Computed at

2023-06-22 13:11:08.159451

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: agm005643299).

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 agm005643299
data_agm005643299
_cell_length_a     3.56706
_cell_length_b     8.63293
_cell_length_c     11.77910
_cell_angle_alpha  114.40781
_cell_angle_beta   98.70892
_cell_angle_gamma  90.00000
_cell_volume       325.71164
_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 0.14078 0.08095 0.28156 1.00000
  Tb2 Tb 0.85922 0.91905 0.71844 1.00000
  Tb3 Tb 0.21169 0.78230 0.42337 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.78831 0.21770 0.57663 1.00000
  Sm1 Sm 0.56607 0.69556 0.13214 1.00000
  Sm2 Sm 0.43393 0.30444 0.86786 1.00000
  Sc1 Sc 0.69066 0.42891 0.38131 1.00000
  Sc2 Sc 0.07067 0.36860 0.14135 1.00000
  Sc3 Sc 0.30934 0.57109 0.61869 1.00000
  Sc4 Sc 0.92933 0.63140 0.85865 1.00000
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