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Tb3Sm2Y

Alexandria ALEX

Alex-ID: agm033809024 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm2Y
Alex-ID
agm033809024
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.14
ų
Cell a
8.0144
Å
Cell b
8.0144
Å
Cell c
10.1492
Å
α angle
89.98
°
β angle
90.02
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm2Y
Tb
6.00 · 50.0%
Sm
4.00 · 33.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-59.3741
eV
Raw total energy
-59.3741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.8500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6687_spg12

Decomposition

Tb5Y TbSm4Y

Computed at

2025-04-15 11:07:14

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: agm033809024).

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 agm033809024
data_agm033809024
_cell_length_a     8.01439
_cell_length_b     8.01439
_cell_length_c     10.14919
_cell_angle_alpha  89.98362
_cell_angle_beta   90.01638
_cell_angle_gamma  143.12973
_cell_volume       391.13528
_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 0.91617 0.08383 0.87585 1.00000
  Tb2 Tb 0.08383 0.91617 0.12415 1.00000
  Tb3 Tb 0.25018 0.74982 0.87643 1.00000
  Tb4 Tb 0.74982 0.25018 0.12357 1.00000
  Tb5 Tb 0.24982 0.75018 0.37353 1.00000
  Tb6 Tb 0.75018 0.24982 0.62647 1.00000
  Sm1 Sm 0.08396 0.91604 0.62536 1.00000
  Sm2 Sm 0.91604 0.08396 0.37464 1.00000
  Sm3 Sm 0.41576 0.58424 0.62605 1.00000
  Sm4 Sm 0.58424 0.41576 0.37395 1.00000
  Y1 Y 0.58357 0.41643 0.87631 1.00000
  Y2 Y 0.41643 0.58357 0.12369 1.00000
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