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Sm3Y8Th

Alexandria ALEX

Alex-ID: agm006010716 · Space group: Immm (#71)

Basic Information

Formula
Sm3Y8Th
Alex-ID
agm006010716
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
427.32
ų
Cell a
8.7468
Å
Cell b
8.7468
Å
Cell c
8.7468
Å
α angle
97.69
°
β angle
98.04
°
γ angle
136.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y8Th
Sm
3.00 · 25.0%
Y
8.00 · 66.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3411
eV/atom
Formation energy
0.3328
eV/atom
Corrected total energy
-69.3033
eV
Raw total energy
-69.3033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Y2Th SmY2

Computed at

2023-09-13 05:36:28

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: agm006010716).

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 agm006010716
data_agm006010716
_cell_length_a     8.74679
_cell_length_b     8.74679
_cell_length_c     8.74679
_cell_angle_alpha  97.69065
_cell_angle_beta   98.03719
_cell_angle_gamma  136.58210
_cell_volume       427.31642
_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 0.50000 0.74179 0.24179 1.00000
  Sm2 Sm 0.50000 0.25821 0.75821 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.49976 0.24670 0.25303 1.00000
  Y2 Y 0.50024 0.75327 0.74694 1.00000
  Y3 Y 0.00633 0.75330 0.25306 1.00000
  Y4 Y 0.99367 0.24673 0.74697 1.00000
  Y5 Y 0.16853 0.24853 0.41697 1.00000
  Y6 Y 0.83147 0.24844 0.08000 1.00000
  Y7 Y 0.16844 0.75147 0.92000 1.00000
  Y8 Y 0.83156 0.75156 0.58303 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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