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Sm10Y4Th

Alexandria ALEX

Alex-ID: agm005997455 · Space group: I4/m (#87)

Basic Information

Formula
Sm10Y4Th
Alex-ID
agm005997455
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
511.82
ų
Cell a
10.5806
Å
Cell b
8.7384
Å
Cell c
8.7384
Å
α angle
68.50
°
β angle
52.74
°
γ angle
52.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm10Y4Th
Sm
10.00 · 66.7%
Y
4.00 · 26.7%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3619
eV/atom
Formation energy
0.3573
eV/atom
Corrected total energy
-75.1497
eV
Raw total energy
-75.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9546
Total magnetisation
0.9281
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Sm2Y Y2Th3 Sm

Computed at

2023-08-08 21:22:44.527840

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: agm005997455).

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 agm005997455
data_agm005997455
_cell_length_a     10.58056
_cell_length_b     8.73844
_cell_length_c     8.73844
_cell_angle_alpha  68.49926
_cell_angle_beta   52.74213
_cell_angle_gamma  52.74212
_cell_volume       511.81552
_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
  Sm1 Sm 0.25000 0.50000 0.50000 1.00000
  Sm2 Sm 0.54433 0.32577 0.90368 1.00000
  Sm3 Sm 0.12990 0.09632 0.32577 1.00000
  Sm4 Sm 0.55199 0.90368 0.67423 1.00000
  Sm5 Sm 0.77378 0.67423 0.09632 1.00000
  Sm6 Sm 0.45567 0.67423 0.09632 1.00000
  Sm7 Sm 0.75000 0.50000 0.50000 1.00000
  Sm8 Sm 0.22622 0.32577 0.90368 1.00000
  Sm9 Sm 0.44801 0.09632 0.32577 1.00000
  Sm10 Sm 0.87010 0.90368 0.67423 1.00000
  Y1 Y 0.33112 0.73081 0.60694 1.00000
  Y2 Y 0.93807 0.39306 0.73081 1.00000
  Y3 Y 0.06193 0.60694 0.26919 1.00000
  Y4 Y 0.66888 0.26919 0.39306 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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