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Tb5(SmY)2

Alexandria ALEX

Alex-ID: agm010046965 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb5(SmY)2
Alex-ID
agm010046965
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.69
ų
Cell a
7.9983
Å
Cell b
7.9983
Å
Cell c
8.0084
Å
α angle
72.51
°
β angle
72.51
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(SmY)2
Tb
5.00 · 55.6%
Sm
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-45.3595
eV
Raw total energy
-45.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_222_spg12

Decomposition

Tb2Sm3Y4 Tb5Y TbSm4Y

Computed at

2024-05-10 19:31:18.696575

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: agm010046965).

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 agm010046965
data_agm010046965
_cell_length_a     7.99833
_cell_length_b     7.99833
_cell_length_c     8.00840
_cell_angle_alpha  72.50795
_cell_angle_beta   72.50795
_cell_angle_gamma  36.88901
_cell_volume       291.68555
_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 0.11121 0.11121 0.33223 1.00000
  Tb2 Tb 0.88879 0.88879 0.66777 1.00000
  Tb3 Tb 0.33338 0.33338 0.99949 1.00000
  Tb4 Tb 0.66662 0.66662 0.00051 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.44519 0.44519 0.33220 1.00000
  Sm2 Sm 0.55481 0.55481 0.66780 1.00000
  Y1 Y 0.77747 0.77747 0.33255 1.00000
  Y2 Y 0.22253 0.22253 0.66745 1.00000
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