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Tb3(SmY)2

Alexandria ALEX

Alex-ID: agm011402017 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(SmY)2
Alex-ID
agm011402017
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.92
ų
Cell a
8.6416
Å
Cell b
8.6416
Å
Cell c
8.8160
Å
α angle
61.25
°
β angle
61.25
°
γ angle
23.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(SmY)2
Tb
3.00 · 42.9%
Sm
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-35.9974
eV
Raw total energy
-35.9974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

Tb2Sm3Y4 Tb5Y TbSm4Y

Computed at

2024-05-06 00:04:07.082120

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: agm011402017).

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 agm011402017
data_agm011402017
_cell_length_a     8.64160
_cell_length_b     8.64160
_cell_length_c     8.81605
_cell_angle_alpha  61.24679
_cell_angle_beta   61.24679
_cell_angle_gamma  23.64132
_cell_volume       229.92464
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.92924 0.92924 0.92882 1.00000
  Tb3 Tb 0.07076 0.07076 0.07118 1.00000
  Sm1 Sm 0.35973 0.35973 0.33612 1.00000
  Sm2 Sm 0.64027 0.64027 0.66388 1.00000
  Y1 Y 0.29537 0.29537 0.79360 1.00000
  Y2 Y 0.70463 0.70463 0.20640 1.00000
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