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Tb3(SmDy)2

Alexandria ALEX

Alex-ID: agm010024596 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(SmDy)2
Alex-ID
agm010024596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.07
ų
Cell a
3.5391
Å
Cell b
8.6134
Å
Cell c
8.7940
Å
α angle
61.07
°
β angle
89.92
°
γ angle
78.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(SmDy)2
Tb
3.00 · 42.9%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
0.0392
eV/atom
Corrected total energy
-32.2773
eV
Raw total energy
-32.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

Tb(SmDy3)2 Tb2Sm

Computed at

2024-05-15 15:36:38.313823

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: agm010024596).

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 agm010024596
data_agm010024596
_cell_length_a     3.53915
_cell_length_b     8.61338
_cell_length_c     8.79398
_cell_angle_alpha  61.07297
_cell_angle_beta   89.92262
_cell_angle_gamma  78.10393
_cell_volume       228.07181
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.29486 0.40867 0.70516 1.00000
  Tb3 Tb 0.70514 0.59133 0.29484 1.00000
  Sm1 Sm 0.36134 0.28001 0.16464 1.00000
  Sm2 Sm 0.63866 0.71999 0.83536 1.00000
  Dy1 Dy 0.07067 0.85916 0.42832 1.00000
  Dy2 Dy 0.92933 0.14084 0.57168 1.00000
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