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HEAS Data Platform · Materials Science Database

Sm4Y2Th5

Alexandria ALEX

Alex-ID: agm005677740 · Space group: P2/m (#10)

Basic Information

Formula
Sm4Y2Th5
Alex-ID
agm005677740
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
363.77
ų
Cell a
3.4791
Å
Cell b
8.9004
Å
Cell c
11.7860
Å
α angle
85.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y2Th5
Sm
4.00 · 36.4%
Y
2.00 · 18.2%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
0.1501
eV/atom
Corrected total energy
-67.2806
eV
Raw total energy
-67.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
18.4726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Y2Th3 Sm SmTh4

Computed at

2023-06-22 18:28:42.271141

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: agm005677740).

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 agm005677740
data_agm005677740
_cell_length_a     3.47908
_cell_length_b     8.90039
_cell_length_c     11.78602
_cell_angle_alpha  85.37417
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.76655
_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 0.29632 0.55349 1.00000
  Sm2 Sm 0.50000 0.84103 0.90237 1.00000
  Sm3 Sm 0.50000 0.70368 0.44651 1.00000
  Sm4 Sm 0.50000 0.15897 0.09763 1.00000
  Y1 Y 0.00000 0.94273 0.63717 1.00000
  Y2 Y 0.00000 0.05727 0.36283 1.00000
  Th1 Th 0.00000 0.42840 0.28669 1.00000
  Th2 Th 0.00000 0.79019 0.17594 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.20981 0.82406 1.00000
  Th5 Th 0.00000 0.57160 0.71331 1.00000
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