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Sm3DySc2

Alexandria ALEX

Alex-ID: agm017497622 · Space group: C2/m (#12)

Basic Information

Formula
Sm3DySc2
Alex-ID
agm017497622
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.10
ų
Cell a
9.2158
Å
Cell b
9.2158
Å
Cell c
9.8341
Å
α angle
57.82
°
β angle
122.18
°
γ angle
148.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DySc2
Sm
6.00 · 50.0%
Dy
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-62.2220
eV
Raw total energy
-62.2220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
18.0031
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_4827_spg2

Decomposition

Sm3Dy5 Sm Sc

Computed at

2025-04-14 07:16:56

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: agm017497622).

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 agm017497622
data_agm017497622
_cell_length_a     9.21576
_cell_length_b     9.21576
_cell_length_c     9.83413
_cell_angle_alpha  57.82138
_cell_angle_beta   122.17862
_cell_angle_gamma  148.74095
_cell_volume       361.09846
_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 0.08547 0.91453 0.45519 1.00000
  Sm2 Sm 0.91453 0.08547 0.54481 1.00000
  Sm3 Sm 0.58431 0.41569 0.20738 1.00000
  Sm4 Sm 0.41569 0.58431 0.79262 1.00000
  Sm5 Sm 0.74893 0.25107 0.12570 1.00000
  Sm6 Sm 0.25107 0.74893 0.87430 1.00000
  Dy1 Dy 0.41576 0.58424 0.28933 1.00000
  Dy2 Dy 0.58424 0.41576 0.71067 1.00000
  Sc1 Sc 0.91616 0.08384 0.03704 1.00000
  Sc2 Sc 0.08384 0.91616 0.96296 1.00000
  Sc3 Sc 0.75061 0.24939 0.62391 1.00000
  Sc4 Sc 0.24939 0.75061 0.37609 1.00000
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