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Tb3Sm5Y3

Alexandria ALEX

Alex-ID: agm005681618 · Space group: Amm2 (#38)

Basic Information

Formula
Tb3Sm5Y3
Alex-ID
agm005681618
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
374.31
ų
Cell a
3.6339
Å
Cell b
11.7876
Å
Cell c
10.3560
Å
α angle
116.06
°
β angle
90.00
°
γ angle
72.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm5Y3
Tb
3.00 · 27.3%
Sm
5.00 · 45.5%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
0.1393
eV/atom
Corrected total energy
-55.3713
eV
Raw total energy
-55.3713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_83_spg38

Decomposition

Tb2Sm3Y4 Tb5Y TbSm4Y

Computed at

2023-06-23 02:57:40.026153

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: agm005681618).

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 agm005681618
data_agm005681618
_cell_length_a     3.63390
_cell_length_b     11.78756
_cell_length_c     10.35600
_cell_angle_alpha  116.05836
_cell_angle_beta   90.00217
_cell_angle_gamma  72.04450
_cell_volume       374.30802
_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 0.95161 0.54890 0.91011 1.00000
  Tb2 Tb 0.00000 1.00000 0.63869 1.00000
  Tb3 Tb 0.04839 0.45110 0.36121 1.00000
  Sm1 Sm 0.32362 0.67688 0.27263 1.00000
  Sm2 Sm 0.67638 0.32312 0.59575 1.00000
  Sm3 Sm 0.68034 0.31893 0.99674 1.00000
  Sm4 Sm 0.31968 0.68106 0.67781 1.00000
  Sm5 Sm 0.49999 1.00000 0.36636 1.00000
  Y1 Y 0.16950 0.83094 0.05135 1.00000
  Y2 Y 0.83049 0.16906 0.22040 1.00000
  Y3 Y 0.50001 1.00000 0.90895 1.00000
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