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Tb8Sm3Dy

Alexandria ALEX

Alex-ID: agm005960205 · Space group: Cm (#8)

Basic Information

Formula
Tb8Sm3Dy
Alex-ID
agm005960205
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
393.38
ų
Cell a
6.3028
Å
Cell b
8.5099
Å
Cell c
8.5098
Å
α angle
84.32
°
β angle
111.75
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Sm3Dy
Tb
8.00 · 66.7%
Sm
3.00 · 25.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-55.5857
eV
Raw total energy
-55.5857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
21.3753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Tb5Sm Tb(SmDy3)2 Tb2Sm

Computed at

2023-09-12 16:25:25

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: agm005960205).

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 agm005960205
data_agm005960205
_cell_length_a     6.30281
_cell_length_b     8.50986
_cell_length_c     8.50982
_cell_angle_alpha  84.32054
_cell_angle_beta   111.74799
_cell_angle_gamma  111.74730
_cell_volume       393.38270
_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 0.66738 0.33241 0.33240 1.00000
  Tb2 Tb 0.66836 0.83369 0.83369 1.00000
  Tb3 Tb 0.00018 0.75071 0.24907 1.00000
  Tb4 Tb 0.00019 0.24907 0.75072 1.00000
  Tb5 Tb 0.33266 0.49993 0.49992 1.00000
  Tb6 Tb 0.99864 0.16555 0.16556 1.00000
  Tb7 Tb 0.66573 0.41604 0.91756 1.00000
  Tb8 Tb 0.66574 0.91757 0.41605 1.00000
  Sm1 Sm 0.33420 0.58372 0.08469 1.00000
  Sm2 Sm 0.33420 0.08469 0.58372 1.00000
  Sm3 Sm 0.99870 0.66578 0.66578 1.00000
  Dy1 Dy 0.33402 0.00083 0.00083 1.00000
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