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Tb3(Sm2Dy)4

Alexandria ALEX

Alex-ID: agm005706923 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(Sm2Dy)4
Alex-ID
agm005706923
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
502.19
ų
Cell a
6.9886
Å
Cell b
6.9886
Å
Cell c
12.5398
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Sm2Dy)4
Tb
3.00 · 20.0%
Sm
8.00 · 53.3%
Dy
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
0.1534
eV/atom
Corrected total energy
-67.7996
eV
Raw total energy
-67.7996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3215
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2023-06-29 19:03:08.827770

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: agm005706923).

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 agm005706923
data_agm005706923
_cell_length_a     6.98857
_cell_length_b     6.98857
_cell_length_c     12.53984
_cell_angle_alpha  73.81998
_cell_angle_beta   73.81999
_cell_angle_gamma  60.00000
_cell_volume       502.18831
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.24582 0.24582 0.26253 1.00000
  Sm2 Sm 0.24820 0.75058 0.25065 1.00000
  Sm3 Sm 0.75057 0.75057 0.25065 1.00000
  Sm4 Sm 0.75058 0.24820 0.25065 1.00000
  Sm5 Sm 0.75418 0.75418 0.73747 1.00000
  Sm6 Sm 0.75180 0.24942 0.74935 1.00000
  Sm7 Sm 0.24943 0.24943 0.74935 1.00000
  Sm8 Sm 0.24942 0.75180 0.74935 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33597 0.33597 0.99207 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.66403 0.66403 0.00793 1.00000
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