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Tb8SmY3

Alexandria ALEX

Alex-ID: agm017222063 · Space group: Pm (#6)

Basic Information

Formula
Tb8SmY3
Alex-ID
agm017222063
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
386.89
ų
Cell a
8.8674
Å
Cell b
3.6004
Å
Cell c
12.4639
Å
α angle
90.00
°
β angle
103.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8SmY3
Tb
8.00 · 66.7%
Sm
1.00 · 8.3%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-61.1738
eV
Raw total energy
-61.1738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.7125
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_851_spg6

Decomposition

Tb2Sm3Y4 Tb(SmY3)2 Tb5Y

Computed at

2025-01-22 03:27:34

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: agm017222063).

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 agm017222063
data_agm017222063
_cell_length_a     8.86738
_cell_length_b     3.60041
_cell_length_c     12.46390
_cell_angle_alpha  90.00000
_cell_angle_beta   103.52311
_cell_angle_gamma  90.00000
_cell_volume       386.89319
_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 0.41876 0.50000 0.06942 1.00000
  Tb2 Tb 0.41882 0.00000 0.32003 1.00000
  Tb3 Tb 0.08735 0.50000 0.34834 1.00000
  Tb4 Tb 0.08675 0.00000 0.59732 1.00000
  Tb5 Tb 0.75286 0.50000 0.45981 1.00000
  Tb6 Tb 0.75237 0.00000 0.70825 1.00000
  Tb7 Tb 0.75306 0.50000 0.95777 1.00000
  Tb8 Tb 0.41884 0.50000 0.56977 1.00000
  Sm1 Sm 0.75278 0.00000 0.20885 1.00000
  Y1 Y 0.08690 0.00000 0.09735 1.00000
  Y2 Y 0.41895 0.00000 0.81958 1.00000
  Y3 Y 0.08633 0.50000 0.84693 1.00000
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