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Tb2Sm2Y3

Alexandria ALEX

Alex-ID: agm009714904 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm2Y3
Alex-ID
agm009714904
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.84
ų
Cell a
6.2023
Å
Cell b
6.2023
Å
Cell c
8.0162
Å
α angle
82.58
°
β angle
97.42
°
γ angle
131.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm2Y3
Tb
2.00 · 28.6%
Sm
2.00 · 28.6%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-37.9655
eV
Raw total energy
-37.9655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Tb2Sm3Y4 Tb(SmY3)2 Tb5Y

Computed at

2025-05-16 18:31:44

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: agm009714904).

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 agm009714904
data_agm009714904
_cell_length_a     6.20226
_cell_length_b     6.20226
_cell_length_c     8.01618
_cell_angle_alpha  82.58439
_cell_angle_beta   97.41561
_cell_angle_gamma  131.72367
_cell_volume       227.84008
_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 0.14276 0.85724 0.42920 1.00000
  Tb2 Tb 0.85724 0.14276 0.57080 1.00000
  Sm1 Sm 0.42813 0.57187 0.28674 1.00000
  Sm2 Sm 0.57187 0.42813 0.71326 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.28642 0.71358 0.85636 1.00000
  Y3 Y 0.71358 0.28642 0.14364 1.00000
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