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Tb5Sm7Dy

Alexandria ALEX

Alex-ID: agm003680378 · Space group: Imm2 (#44)

Basic Information

Formula
Tb5Sm7Dy
Alex-ID
agm003680378
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
442.72
ų
Cell a
6.7151
Å
Cell b
8.7887
Å
Cell c
8.7887
Å
α angle
79.89
°
β angle
67.54
°
γ angle
67.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm7Dy
Tb
5.00 · 38.5%
Sm
7.00 · 53.8%
Dy
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
0.2433
eV/atom
Corrected total energy
-57.6665
eV
Raw total energy
-57.6665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8223
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2022-04-10 08:05:33.913477

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: agm003680378).

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 agm003680378
data_agm003680378
_cell_length_a     6.71513
_cell_length_b     8.78870
_cell_length_c     8.78870
_cell_angle_alpha  79.88816
_cell_angle_beta   67.54038
_cell_angle_gamma  67.54038
_cell_volume       442.71711
_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 0.46148 0.99942 0.54215 1.00000
  Tb2 Tb 0.99696 0.99942 0.54215 1.00000
  Tb3 Tb 0.46148 0.54215 0.99942 1.00000
  Tb4 Tb 0.99696 0.54215 0.99942 1.00000
  Tb5 Tb 0.73095 0.76905 0.76905 1.00000
  Sm1 Sm 0.73231 0.26769 0.26769 1.00000
  Sm2 Sm 0.42421 0.57579 0.57579 1.00000
  Sm3 Sm 0.97986 0.34828 0.69199 1.00000
  Sm4 Sm 0.97986 0.69199 0.34828 1.00000
  Sm5 Sm 0.23248 0.26752 0.26752 1.00000
  Sm6 Sm 0.48130 0.84761 0.18978 1.00000
  Sm7 Sm 0.48130 0.18978 0.84761 1.00000
  Dy1 Dy 0.04085 0.95915 0.95915 1.00000
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