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Tb2SmDy3

Alexandria ALEX

Alex-ID: agm019328699 · Space group: Imma (#74)

Basic Information

Formula
Tb2SmDy3
Alex-ID
agm019328699
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
383.17
ų
Cell a
9.4320
Å
Cell b
9.4320
Å
Cell c
9.4320
Å
α angle
149.11
°
β angle
115.41
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmDy3
Tb
4.00 · 33.3%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-55.3883
eV
Raw total energy
-55.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
15.8593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1013_spg15

Decomposition

Tb(SmDy3)2 Tb

Computed at

2025-04-15 09:47:59

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: agm019328699).

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 agm019328699
data_agm019328699
_cell_length_a     9.43198
_cell_length_b     9.43198
_cell_length_c     9.43198
_cell_angle_alpha  149.10584
_cell_angle_beta   115.41285
_cell_angle_gamma  73.30631
_cell_volume       383.16591
_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 0.91666 0.16666 0.75000 1.00000
  Tb2 Tb 0.24936 0.49936 0.75000 1.00000
  Tb3 Tb 0.08334 0.83334 0.25000 1.00000
  Tb4 Tb 0.75064 0.50064 0.25000 1.00000
  Sm1 Sm 0.58395 0.83395 0.75000 1.00000
  Sm2 Sm 0.41605 0.16605 0.25000 1.00000
  Dy1 Dy 0.66785 0.66653 0.00132 1.00000
  Dy2 Dy 0.83479 0.33347 0.50132 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.33215 0.33347 0.99868 1.00000
  Dy5 Dy 0.50000 0.00000 0.50000 1.00000
  Dy6 Dy 0.16521 0.66653 0.49868 1.00000
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