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Tb7Sm4Sc

Alexandria ALEX

Alex-ID: agm003668022 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Sm4Sc
Alex-ID
agm003668022
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.11
ų
Cell a
5.3441
Å
Cell b
13.2856
Å
Cell c
6.2910
Å
α angle
94.61
°
β angle
64.87
°
γ angle
78.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Sm4Sc
Tb
7.00 · 58.3%
Sm
4.00 · 33.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
0.1938
eV/atom
Corrected total energy
-55.3258
eV
Raw total energy
-55.3258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.0842
Total magnetisation
0.3514
μB

Additional Information

Prototype ID

AB4C7_103_spg12

Decomposition

Tb2Sm Sm Sc

Computed at

2022-04-27 23:28:05.679758

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: agm003668022).

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 agm003668022
data_agm003668022
_cell_length_a     5.34407
_cell_length_b     13.28564
_cell_length_c     6.29098
_cell_angle_alpha  94.61198
_cell_angle_beta   64.86576
_cell_angle_gamma  78.39743
_cell_volume       389.11449
_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 0.83556 0.89727 0.43161 1.00000
  Tb2 Tb 0.16444 0.10273 0.56839 1.00000
  Tb3 Tb 0.95869 0.62922 0.45340 1.00000
  Tb4 Tb 0.04131 0.37078 0.54660 1.00000
  Tb5 Tb 0.32628 0.53486 0.81258 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.67372 0.46514 0.18742 1.00000
  Sm1 Sm 0.74652 0.21684 0.29013 1.00000
  Sm2 Sm 0.25348 0.78316 0.70987 1.00000
  Sm3 Sm 0.58751 0.73568 0.08930 1.00000
  Sm4 Sm 0.41249 0.26432 0.91070 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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