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Sm2Dy7Th4

Alexandria ALEX

Alex-ID: agm005641807 · Space group: P-31m (#162)

Basic Information

Formula
Sm2Dy7Th4
Alex-ID
agm005641807
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
427.11
ų
Cell a
6.0790
Å
Cell b
6.0790
Å
Cell c
13.3457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy7Th4
Sm
2.00 · 15.4%
Dy
7.00 · 53.8%
Th
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2314
eV/atom
Formation energy
0.2210
eV/atom
Corrected total energy
-68.4895
eV
Raw total energy
-68.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6670
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Sm3Dy5 DyTh Sm

Computed at

2023-06-16 14:16:34.058395

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: agm005641807).

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 agm005641807
data_agm005641807
_cell_length_a     6.07905
_cell_length_b     6.07905
_cell_length_c     13.34574
_cell_angle_alpha  89.99949
_cell_angle_beta   89.99917
_cell_angle_gamma  120.00007
_cell_volume       427.11399
_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 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.00000 0.63795 0.78331 1.00000
  Dy2 Dy 1.00000 0.36205 0.21669 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.63795 0.00000 0.78331 1.00000
  Dy5 Dy 0.36205 1.00000 0.21669 1.00000
  Dy6 Dy 0.63795 0.63795 0.21669 1.00000
  Dy7 Dy 0.36205 0.36205 0.78331 1.00000
  Th1 Th 0.99999 0.99999 0.60981 1.00000
  Th2 Th 0.00001 0.00001 0.39019 1.00000
  Th3 Th 0.66667 0.33333 0.50000 1.00000
  Th4 Th 0.33333 0.66667 0.50000 1.00000
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