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Sm2DyThSb5

Alexandria ALEX

Alex-ID: agm005174835 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm2DyThSb5
Alex-ID
agm005174835
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
326.10
ų
Cell a
5.2445
Å
Cell b
5.2445
Å
Cell c
11.8561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyThSb5
Sm
2.00 · 22.2%
Dy
1.00 · 11.1%
Th
1.00 · 11.1%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.8191
eV/atom
Formation energy
-0.2160
eV/atom
Corrected total energy
-44.0292
eV
Raw total energy
-44.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
3.0554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

SmDy3Sb4 Sm3DySb4 ThSb2

Computed at

2023-01-19 13:54:17.306172

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: agm005174835).

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 agm005174835
data_agm005174835
_cell_length_a     5.24449
_cell_length_b     5.24449
_cell_length_c     11.85613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.09933
_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 0.50000 0.28533 1.00000
  Sm2 Sm 0.50000 0.50000 0.71467 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.75072 1.00000
  Sb4 Sb 0.00000 0.00000 0.24928 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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