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Sm(Y3Th)2

Alexandria ALEX

Alex-ID: agm005643134 · Space group: C2/c (#15)

Basic Information

Formula
Sm(Y3Th)2
Alex-ID
agm005643134
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
596.67
ų
Cell a
9.6056
Å
Cell b
9.6056
Å
Cell c
6.7497
Å
α angle
81.19
°
β angle
81.19
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y3Th)2
Sm
2.00 · 11.1%
Y
12.00 · 66.7%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
0.1356
eV/atom
Corrected total energy
-114.2528
eV
Raw total energy
-114.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
29.4298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

Y2Th SmY2

Computed at

2023-07-14 15:27:43.992389

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: agm005643134).

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 agm005643134
data_agm005643134
_cell_length_a     9.60559
_cell_length_b     9.60559
_cell_length_c     6.74967
_cell_angle_alpha  81.18726
_cell_angle_beta   81.18726
_cell_angle_gamma  99.52272
_cell_volume       596.66888
_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 0.90199 0.09801 0.25000 1.00000
  Sm2 Sm 0.09801 0.90199 0.75000 1.00000
  Y1 Y 0.26128 0.64342 0.52360 1.00000
  Y2 Y 0.35658 0.73872 0.97640 1.00000
  Y3 Y 0.73872 0.35658 0.47640 1.00000
  Y4 Y 0.64342 0.26128 0.02360 1.00000
  Y5 Y 0.44519 0.08115 0.69224 1.00000
  Y6 Y 0.91885 0.55481 0.80776 1.00000
  Y7 Y 0.55481 0.91885 0.30776 1.00000
  Y8 Y 0.08115 0.44519 0.19224 1.00000
  Y9 Y 0.95494 0.74839 0.31112 1.00000
  Y10 Y 0.25161 0.04506 0.18888 1.00000
  Y11 Y 0.04506 0.25161 0.68888 1.00000
  Y12 Y 0.74839 0.95494 0.81112 1.00000
  Th1 Th 0.64677 0.61685 0.13369 1.00000
  Th2 Th 0.38315 0.35323 0.36631 1.00000
  Th3 Th 0.35323 0.38315 0.86631 1.00000
  Th4 Th 0.61685 0.64677 0.63369 1.00000
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