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Sm2YTh3

Alexandria ALEX

Alex-ID: agm005678263 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2YTh3
Alex-ID
agm005678263
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.96
ų
Cell a
6.7702
Å
Cell b
11.4004
Å
Cell c
7.6776
Å
α angle
137.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2YTh3
Sm
4.00 · 33.3%
Y
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2018
eV/atom
Formation energy
0.1933
eV/atom
Corrected total energy
-74.0344
eV
Raw total energy
-74.0344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_893_spg63

Decomposition

Y2Th3 Sm SmTh4

Computed at

2023-08-25 10:08:36.710317

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: agm005678263).

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 agm005678263
data_agm005678263
_cell_length_a     6.77015
_cell_length_b     11.40040
_cell_length_c     7.67755
_cell_angle_alpha  137.94054
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.96492
_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 0.75000 0.43688 0.33285 1.00000
  Sm2 Sm 0.25000 0.56312 0.66715 1.00000
  Sm3 Sm 0.25000 0.89597 0.33285 1.00000
  Sm4 Sm 0.75000 0.10403 0.66715 1.00000
  Y1 Y 0.25000 0.23040 0.00000 1.00000
  Y2 Y 0.75000 0.76960 1.00000 1.00000
  Th1 Th 0.00000 0.16685 0.33370 1.00000
  Th2 Th 0.50000 0.83315 0.66630 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.00000 0.83315 0.66630 1.00000
  Th6 Th 0.50000 0.16685 0.33370 1.00000
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