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TbSm7Sc4

Alexandria ALEX

Alex-ID: agm003668026 · Space group: C2/m (#12)

Basic Information

Formula
TbSm7Sc4
Alex-ID
agm003668026
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.77
ų
Cell a
5.8278
Å
Cell b
9.2186
Å
Cell c
8.3130
Å
α angle
65.07
°
β angle
69.48
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm7Sc4
Tb
1.00 · 8.3%
Sm
7.00 · 58.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
0.2354
eV/atom
Corrected total energy
-60.1979
eV
Raw total energy
-60.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
20.3532
Total magnetisation
0.3144
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Tb2Sm Sm Sc

Computed at

2022-04-20 14:11:36.935680

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: agm003668026).

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 agm003668026
data_agm003668026
_cell_length_a     5.82779
_cell_length_b     9.21856
_cell_length_c     8.31303
_cell_angle_alpha  65.06950
_cell_angle_beta   69.48079
_cell_angle_gamma  71.57337
_cell_volume       371.77178
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.79005 0.88482 0.53507 1.00000
  Sm2 Sm 0.20995 0.11518 0.46493 1.00000
  Sm3 Sm 0.08968 0.54940 0.27124 1.00000
  Sm4 Sm 0.91032 0.45060 0.72876 1.00000
  Sm5 Sm 0.23696 0.72706 0.79901 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.76304 0.27294 0.20099 1.00000
  Sc1 Sc 0.55671 0.30110 0.58549 1.00000
  Sc2 Sc 0.44329 0.69890 0.41451 1.00000
  Sc3 Sc 0.66419 0.64949 0.02212 1.00000
  Sc4 Sc 0.33581 0.35051 0.97788 1.00000
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