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Tb2Sm3Dy2

Alexandria ALEX

Alex-ID: agm009454787 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm3Dy2
Alex-ID
agm009454787
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.50
ų
Cell a
8.0243
Å
Cell b
8.0243
Å
Cell c
8.7793
Å
α angle
68.61
°
β angle
68.61
°
γ angle
25.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3Dy2
Tb
2.00 · 28.6%
Sm
3.00 · 42.9%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-32.5136
eV
Raw total energy
-32.5136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1641_spg2

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2024-05-10 15:37:18.908751

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: agm009454787).

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 agm009454787
data_agm009454787
_cell_length_a     8.02428
_cell_length_b     8.02428
_cell_length_c     8.77934
_cell_angle_alpha  68.60547
_cell_angle_beta   68.60547
_cell_angle_gamma  25.71923
_cell_volume       227.49588
_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 0.14245 0.14245 0.57075 1.00000
  Tb2 Tb 0.85755 0.85755 0.42925 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.28467 0.28467 0.14497 1.00000
  Sm3 Sm 0.71533 0.71533 0.85503 1.00000
  Dy1 Dy 0.42963 0.42963 0.71170 1.00000
  Dy2 Dy 0.57037 0.57037 0.28830 1.00000
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