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Sm3Y2Th

Alexandria ALEX

Alex-ID: agm040874584 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3Y2Th
Alex-ID
agm040874584
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
397.04
ų
Cell a
8.0433
Å
Cell b
8.0433
Å
Cell c
10.2068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y2Th
Sm
6.00 · 50.0%
Y
4.00 · 33.3%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-68.5935
eV
Raw total energy
-68.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
17.6185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Sm2Y Y2Th3 Sm

Computed at

2025-04-14 14:27:20

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: agm040874584).

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 agm040874584
data_agm040874584
_cell_length_a     8.04330
_cell_length_b     8.04330
_cell_length_c     10.20680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03872
_cell_volume       397.03748
_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 0.33304 0.66696 0.75526 1.00000
  Sm2 Sm 0.00000 0.00000 0.24897 1.00000
  Sm3 Sm 0.66696 0.33304 0.24474 1.00000
  Sm4 Sm 0.33304 0.66696 0.24474 1.00000
  Sm5 Sm 0.66696 0.33304 0.75526 1.00000
  Sm6 Sm 0.00000 0.00000 0.75103 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.83377 0.16623 0.50000 1.00000
  Y4 Y 0.16623 0.83377 0.50000 1.00000
  Th1 Th 0.83064 0.16936 0.00000 1.00000
  Th2 Th 0.16936 0.83064 0.00000 1.00000
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