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Sm4DySb5

Alexandria ALEX

Alex-ID: agm061865512 · Space group: Immm (#71)

Basic Information

Formula
Sm4DySb5
Alex-ID
agm061865512
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.44
ų
Cell a
11.7896
Å
Cell b
11.7896
Å
Cell c
11.7896
Å
α angle
158.25
°
β angle
148.99
°
γ angle
38.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4DySb5
Sm
4.00 · 40.0%
Dy
1.00 · 10.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.1639
eV/atom
Corrected total energy
-55.7490
eV
Raw total energy
-55.7490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.8040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Sm3DySb4 SmSb

Computed at

2025-01-25 02:32:08

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: agm061865512).

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 agm061865512
data_agm061865512
_cell_length_a     11.78962
_cell_length_b     11.78962
_cell_length_c     11.78962
_cell_angle_alpha  158.24600
_cell_angle_beta   148.99136
_cell_angle_gamma  38.19848
_cell_volume       312.43587
_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 0.40013 0.90013 0.50000 1.00000
  Sm2 Sm 0.80097 0.30097 0.50000 1.00000
  Sm3 Sm 0.19903 0.69903 0.50000 1.00000
  Sm4 Sm 0.59987 0.09987 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.09793 0.09793 0.00000 1.00000
  Sb2 Sb 0.29970 0.29970 0.00000 1.00000
  Sb3 Sb 0.70030 0.70030 0.00000 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
  Sb5 Sb 0.90207 0.90207 0.00000 1.00000
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