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Tb4Sm7Dy

Alexandria ALEX

Alex-ID: agm003670146 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm7Dy
Alex-ID
agm003670146
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.11
ų
Cell a
5.9611
Å
Cell b
9.7509
Å
Cell c
8.6083
Å
α angle
60.83
°
β angle
69.74
°
γ angle
72.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm7Dy
Tb
4.00 · 33.3%
Sm
7.00 · 58.3%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
0.2253
eV/atom
Corrected total energy
-53.4940
eV
Raw total energy
-53.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.1430
Total magnetisation
0.2552
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2022-04-20 14:50:24.655224

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: agm003670146).

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 agm003670146
data_agm003670146
_cell_length_a     5.96112
_cell_length_b     9.75086
_cell_length_c     8.60830
_cell_angle_alpha  60.82713
_cell_angle_beta   69.74234
_cell_angle_gamma  72.20144
_cell_volume       404.10773
_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 0.57301 0.30139 0.55260 1.00000
  Tb2 Tb 0.42699 0.69861 0.44740 1.00000
  Tb3 Tb 0.67277 0.61116 0.04329 1.00000
  Tb4 Tb 0.32723 0.38884 0.95671 1.00000
  Sm1 Sm 0.78841 0.87925 0.54392 1.00000
  Sm2 Sm 0.21159 0.12075 0.45608 1.00000
  Sm3 Sm 0.08235 0.55795 0.27736 1.00000
  Sm4 Sm 0.91765 0.44205 0.72264 1.00000
  Sm5 Sm 0.20850 0.77016 0.81283 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.79150 0.22984 0.18717 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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