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Sm(Y3Th2)2

Alexandria ALEX

Alex-ID: agm006072385 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sm(Y3Th2)2
Alex-ID
agm006072385
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
723.94
ų
Cell a
5.7559
Å
Cell b
5.6182
Å
Cell c
26.0668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y3Th2)2
Sm
2.00 · 9.1%
Y
12.00 · 54.5%
Th
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
0.1526
eV/atom
Corrected total energy
-143.0248
eV
Raw total energy
-143.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
32.2690
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C6_271_spg63

Decomposition

Sm2Y Y2Th Y2Th3

Computed at

2023-10-10 03:10:04

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: agm006072385).

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 agm006072385
data_agm006072385
_cell_length_a     5.75589
_cell_length_b     5.61816
_cell_length_c     26.06679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.81436
_cell_volume       723.93941
_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 0.80605 0.61211 0.25000 1.00000
  Sm2 Sm 0.19395 0.38789 0.75000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.13978 0.27955 0.31976 1.00000
  Y4 Y 0.86022 0.72045 0.68024 1.00000
  Y5 Y 0.86022 0.72045 0.81976 1.00000
  Y6 Y 0.13978 0.27955 0.18024 1.00000
  Y7 Y 0.81278 0.62557 0.39779 1.00000
  Y8 Y 0.18722 0.37443 0.60221 1.00000
  Y9 Y 0.18722 0.37443 0.89779 1.00000
  Y10 Y 0.81278 0.62557 0.10221 1.00000
  Y11 Y 0.46893 0.93786 0.25000 1.00000
  Y12 Y 0.53107 0.06214 0.75000 1.00000
  Th1 Th 0.84374 0.68747 0.54618 1.00000
  Th2 Th 0.47150 0.94300 0.12282 1.00000
  Th3 Th 0.15626 0.31253 0.45382 1.00000
  Th4 Th 0.52850 0.05700 0.87718 1.00000
  Th5 Th 0.84374 0.68747 0.95382 1.00000
  Th6 Th 0.15626 0.31253 0.04618 1.00000
  Th7 Th 0.52850 0.05700 0.62282 1.00000
  Th8 Th 0.47150 0.94300 0.37718 1.00000
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