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Sm4Dy2Ho

Alexandria ALEX

Alex-ID: agm014341827 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Dy2Ho
Alex-ID
agm014341827
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.46
ų
Cell a
20.1743
Å
Cell b
20.1743
Å
Cell c
20.1743
Å
α angle
10.36
°
β angle
10.36
°
γ angle
10.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy2Ho
Sm
4.00 · 57.1%
Dy
2.00 · 28.6%
Ho
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-32.4651
eV
Raw total energy
-32.4651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2025-04-19 08:03:56

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: agm014341827).

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 agm014341827
data_agm014341827
_cell_length_a     20.17432
_cell_length_b     20.17432
_cell_length_c     20.17432
_cell_angle_alpha  10.35708
_cell_angle_beta   10.35708
_cell_angle_gamma  10.35708
_cell_volume       230.46367
_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 0.61907 0.61907 0.61907 1.00000
  Sm2 Sm 0.90419 0.90419 0.90419 1.00000
  Sm3 Sm 0.38093 0.38093 0.38093 1.00000
  Sm4 Sm 0.09581 0.09581 0.09581 1.00000
  Dy1 Dy 0.81021 0.81021 0.81021 1.00000
  Dy2 Dy 0.18979 0.18979 0.18979 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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