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Sm(DyTh)4

Alexandria ALEX

Alex-ID: agm006050366 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(DyTh)4
Alex-ID
agm006050366
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
288.98
ų
Cell a
5.0502
Å
Cell b
7.9748
Å
Cell c
7.9748
Å
α angle
84.25
°
β angle
71.54
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(DyTh)4
Sm
1.00 · 11.1%
Dy
4.00 · 44.4%
Th
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
0.0413
eV/atom
Corrected total energy
-52.4563
eV
Raw total energy
-52.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

DyTh Sm

Computed at

2023-08-11 00:40:42.267260

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: agm006050366).

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 agm006050366
data_agm006050366
_cell_length_a     5.05016
_cell_length_b     7.97480
_cell_length_c     7.97480
_cell_angle_alpha  84.24609
_cell_angle_beta   71.54063
_cell_angle_gamma  71.54063
_cell_volume       288.97713
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33062 0.33878 0.99998 1.00000
  Dy2 Dy 0.66938 0.66122 0.00002 1.00000
  Dy3 Dy 0.66940 0.99998 0.66122 1.00000
  Dy4 Dy 0.33060 0.00002 0.33878 1.00000
  Th1 Th 0.00001 0.66415 0.33584 1.00000
  Th2 Th 0.99999 0.33585 0.66416 1.00000
  Th3 Th 0.66416 0.33584 0.33585 1.00000
  Th4 Th 0.33584 0.66416 0.66415 1.00000
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