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Tb2Sm3Y

Alexandria ALEX

Alex-ID: agm034284466 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm3Y
Alex-ID
agm034284466
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.80
ų
Cell a
8.0331
Å
Cell b
8.0331
Å
Cell c
10.1869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3Y
Tb
4.00 · 33.3%
Sm
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-59.5587
eV
Raw total energy
-59.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.1824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

Tb5Y TbSm4Y

Computed at

2025-04-15 11:07:46

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: agm034284466).

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 agm034284466
data_agm034284466
_cell_length_a     8.03313
_cell_length_b     8.03313
_cell_length_c     10.18690
_cell_angle_alpha  90.00280
_cell_angle_beta   89.99720
_cell_angle_gamma  143.08871
_cell_volume       394.80299
_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 0.08275 0.91725 0.62364 1.00000
  Tb2 Tb 0.91725 0.08275 0.37636 1.00000
  Tb3 Tb 0.41735 0.58265 0.62407 1.00000
  Tb4 Tb 0.58265 0.41735 0.37593 1.00000
  Sm1 Sm 0.91679 0.08321 0.87340 1.00000
  Sm2 Sm 0.08321 0.91679 0.12660 1.00000
  Sm3 Sm 0.24992 0.75008 0.87416 1.00000
  Sm4 Sm 0.75008 0.24992 0.12584 1.00000
  Sm5 Sm 0.24996 0.75004 0.37575 1.00000
  Sm6 Sm 0.75004 0.24996 0.62425 1.00000
  Y1 Y 0.58313 0.41687 0.87402 1.00000
  Y2 Y 0.41687 0.58313 0.12598 1.00000
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