Navigation

HEAS Data Platform · Materials Science Database

Sm2DySb3

Alexandria ALEX

Alex-ID: agm033301333 · Space group: Immm (#71)

Basic Information

Formula
Sm2DySb3
Alex-ID
agm033301333
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.02
ų
Cell a
7.6965
Å
Cell b
7.6965
Å
Cell c
7.6965
Å
α angle
146.49
°
β angle
131.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DySb3
Sm
2.00 · 33.3%
Dy
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.1584
eV/atom
Corrected total energy
-33.3683
eV
Raw total energy
-33.3683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
0.8965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

SmDy3Sb4 Sm3DySb4

Computed at

2025-02-06 11:24:48

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: agm033301333).

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 agm033301333
data_agm033301333
_cell_length_a     7.69655
_cell_length_b     7.69655
_cell_length_c     7.69655
_cell_angle_alpha  146.48575
_cell_angle_beta   131.77475
_cell_angle_gamma  60.00315
_cell_volume       186.02239
_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 0.33243 0.33243 0.00000 1.00000
  Sm2 Sm 0.66757 0.66757 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83640 0.33640 0.50000 1.00000
  Sb2 Sb 0.16360 0.66360 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
Get direct link