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Sm3Y8Th3

Alexandria ALEX

Alex-ID: agm005690304 · Space group: Immm (#71)

Basic Information

Formula
Sm3Y8Th3
Alex-ID
agm005690304
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
463.08
ų
Cell a
5.6938
Å
Cell b
9.7142
Å
Cell c
9.7142
Å
α angle
102.67
°
β angle
72.97
°
γ angle
72.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y8Th3
Sm
3.00 · 21.4%
Y
8.00 · 57.1%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
0.1648
eV/atom
Corrected total energy
-85.8343
eV
Raw total energy
-85.8343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Sm2Y Y2Th SmY2

Computed at

2023-06-29 12:21:08.014059

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: agm005690304).

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 agm005690304
data_agm005690304
_cell_length_a     5.69381
_cell_length_b     9.71418
_cell_length_c     9.71418
_cell_angle_alpha  102.67117
_cell_angle_beta   72.97456
_cell_angle_gamma  72.97456
_cell_volume       463.07908
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.80937 0.19017 0.19017 1.00000
  Sm3 Sm 0.19063 0.80983 0.80983 1.00000
  Y1 Y 0.65787 0.11876 0.56540 1.00000
  Y2 Y 0.34213 0.88124 0.43460 1.00000
  Y3 Y 0.65787 0.56540 0.11876 1.00000
  Y4 Y 0.34213 0.43460 0.88124 1.00000
  Y5 Y 0.83930 0.76417 0.55755 1.00000
  Y6 Y 0.16070 0.23583 0.44245 1.00000
  Y7 Y 0.83930 0.55755 0.76417 1.00000
  Y8 Y 0.16070 0.44245 0.23583 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.81537 0.18463 1.00000
  Th3 Th 0.00000 0.18463 0.81537 1.00000
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