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Tb8Sm2Sc

Alexandria ALEX

Alex-ID: agm005991567 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Sm2Sc
Alex-ID
agm005991567
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.92
ų
Cell a
5.0136
Å
Cell b
7.9384
Å
Cell c
9.3793
Å
α angle
104.76
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Sm2Sc
Tb
8.00 · 72.7%
Sm
2.00 · 18.2%
Sc
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-52.5132
eV
Raw total energy
-52.5132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3605
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Tb5Sm Tb2Sm Sc

Computed at

2023-09-30 01:31:38

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: agm005991567).

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 agm005991567
data_agm005991567
_cell_length_a     5.01357
_cell_length_b     7.93840
_cell_length_c     9.37926
_cell_angle_alpha  104.75590
_cell_angle_beta   105.50185
_cell_angle_gamma  89.99999
_cell_volume       346.91953
_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 0.58941 0.44887 0.17883 1.00000
  Tb2 Tb 0.31983 0.09080 0.63965 1.00000
  Tb3 Tb 0.13399 0.17688 0.26797 1.00000
  Tb4 Tb 0.04444 0.72988 0.08887 1.00000
  Tb5 Tb 0.86601 0.82312 0.73203 1.00000
  Tb6 Tb 0.68017 0.90920 0.36035 1.00000
  Tb7 Tb 0.41059 0.55113 0.82117 1.00000
  Tb8 Tb 0.95556 0.27012 0.91113 1.00000
  Sm1 Sm 0.22608 0.63623 0.45216 1.00000
  Sm2 Sm 0.77392 0.36377 0.54784 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
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