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Tb10Sm4Y

Alexandria ALEX

Alex-ID: agm005997560 · Space group: I4/m (#87)

Basic Information

Formula
Tb10Sm4Y
Alex-ID
agm005997560
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
551.09
ų
Cell a
11.5422
Å
Cell b
9.0028
Å
Cell c
9.0028
Å
α angle
65.74
°
β angle
50.13
°
γ angle
50.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb10Sm4Y
Tb
10.00 · 66.7%
Sm
4.00 · 26.7%
Y
1.00 · 6.7%

Energy & Stability

Energy above hull
0.4378
eV/atom
Formation energy
0.4342
eV/atom
Corrected total energy
-65.1679
eV
Raw total energy
-65.1679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Tb5Y TbSm4Y Tb2Sm

Computed at

2023-08-08 22:15:27.912535

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: agm005997560).

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 agm005997560
data_agm005997560
_cell_length_a     11.54221
_cell_length_b     9.00283
_cell_length_c     9.00284
_cell_angle_alpha  65.73724
_cell_angle_beta   50.13119
_cell_angle_gamma  50.13119
_cell_volume       551.08729
_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 0.25000 0.50000 0.50000 1.00000
  Tb2 Tb 0.72029 0.34693 0.88918 1.00000
  Tb3 Tb 0.93277 0.11082 0.34693 1.00000
  Tb4 Tb 0.39053 0.88918 0.65307 1.00000
  Tb5 Tb 0.95641 0.65307 0.11082 1.00000
  Tb6 Tb 0.27971 0.65307 0.11082 1.00000
  Tb7 Tb 0.75000 0.50000 0.50000 1.00000
  Tb8 Tb 0.04359 0.34693 0.88918 1.00000
  Tb9 Tb 0.60947 0.11082 0.34693 1.00000
  Tb10 Tb 0.06723 0.88918 0.65307 1.00000
  Sm1 Sm 0.57048 0.60334 0.25570 1.00000
  Sm2 Sm 0.82618 0.74430 0.60334 1.00000
  Sm3 Sm 0.17382 0.25570 0.39666 1.00000
  Sm4 Sm 0.42952 0.39666 0.74430 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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