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Tb5(Sm2Dy)2

Alexandria ALEX

Alex-ID: agm005649937 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(Sm2Dy)2
Alex-ID
agm005649937
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
356.96
ų
Cell a
6.2112
Å
Cell b
9.4606
Å
Cell c
23.9730
Å
α angle
163.28
°
β angle
77.47
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Sm2Dy)2
Tb
5.00 · 45.5%
Sm
4.00 · 36.4%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-51.0946
eV
Raw total energy
-51.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2023-06-22 14:46:23.170396

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: agm005649937).

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 agm005649937
data_agm005649937
_cell_length_a     6.21123
_cell_length_b     9.46059
_cell_length_c     23.97299
_cell_angle_alpha  163.28266
_cell_angle_beta   77.46527
_cell_angle_gamma  109.19839
_cell_volume       356.95672
_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 0.86199 0.27128 0.72717 1.00000
  Tb2 Tb 0.13801 0.72872 0.27283 1.00000
  Tb3 Tb 0.77391 0.45388 0.54469 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.22609 0.54612 0.45531 1.00000
  Sm1 Sm 0.31905 0.36568 0.63698 1.00000
  Sm2 Sm 0.95538 0.09373 0.91029 1.00000
  Sm3 Sm 0.68095 0.63432 0.36302 1.00000
  Sm4 Sm 0.04462 0.90627 0.08971 1.00000
  Dy1 Dy 0.40927 0.17934 0.81687 1.00000
  Dy2 Dy 0.59073 0.82066 0.18313 1.00000
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