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Sm2DySb3

Alexandria ALEX

Alex-ID: agm005656397 · Space group: Immm (#71)

Basic Information

Formula
Sm2DySb3
Alex-ID
agm005656397
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.93
ų
Cell a
4.4382
Å
Cell b
6.2815
Å
Cell c
13.3410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DySb3
Sm
4.00 · 33.3%
Dy
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.1584
eV/atom
Corrected total energy
-66.7371
eV
Raw total energy
-66.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
2.3997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

SmDy3Sb4 Sm3DySb4

Computed at

2023-08-24 17:28:34.341334

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: agm005656397).

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 agm005656397
data_agm005656397
_cell_length_a     4.43822
_cell_length_b     6.28153
_cell_length_c     13.34103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.93208
_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 0.75047 0.83249 1.00000
  Sm2 Sm 0.00000 0.24953 0.66751 1.00000
  Sm3 Sm 0.50000 0.75047 0.16751 1.00000
  Sm4 Sm 0.00000 0.24953 0.33249 1.00000
  Dy1 Dy 0.50000 0.74965 0.50000 1.00000
  Dy2 Dy 0.00000 0.25035 0.00000 1.00000
  Sb1 Sb 0.50000 0.24964 0.50000 1.00000
  Sb2 Sb 0.00000 0.75036 0.00000 1.00000
  Sb3 Sb 0.00000 0.74955 0.33639 1.00000
  Sb4 Sb 0.50000 0.25045 0.16361 1.00000
  Sb5 Sb 0.00000 0.74955 0.66361 1.00000
  Sb6 Sb 0.50000 0.25045 0.83639 1.00000
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