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Tb2Sm7Dy4

Alexandria ALEX

Alex-ID: agm005641902 · Space group: P-31m (#162)

Basic Information

Formula
Tb2Sm7Dy4
Alex-ID
agm005641902
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
432.41
ų
Cell a
6.1478
Å
Cell b
6.1521
Å
Cell c
13.1995
Å
α angle
90.05
°
β angle
89.98
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm7Dy4
Tb
2.00 · 15.4%
Sm
7.00 · 53.8%
Dy
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
0.1553
eV/atom
Corrected total energy
-58.7251
eV
Raw total energy
-58.7251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2023-06-16 14:14:50.444979

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: agm005641902).

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 agm005641902
data_agm005641902
_cell_length_a     6.14781
_cell_length_b     6.15208
_cell_length_c     13.19952
_cell_angle_alpha  90.04990
_cell_angle_beta   89.97955
_cell_angle_gamma  119.98606
_cell_volume       432.40660
_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 0.66638 0.33425 0.00000 1.00000
  Tb2 Tb 0.33362 0.66575 0.00000 1.00000
  Sm1 Sm 0.99944 0.63195 0.77912 1.00000
  Sm2 Sm 0.00056 0.36805 0.22088 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.63249 0.99934 0.77995 1.00000
  Sm5 Sm 0.36751 0.00066 0.22005 1.00000
  Sm6 Sm 0.63382 0.63393 0.22122 1.00000
  Sm7 Sm 0.36618 0.36607 0.77878 1.00000
  Dy1 Dy 0.99912 0.99814 0.60728 1.00000
  Dy2 Dy 0.00088 0.00186 0.39272 1.00000
  Dy3 Dy 0.66491 0.33081 0.50000 1.00000
  Dy4 Dy 0.33509 0.66919 0.50000 1.00000
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