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SmDy4Ho

Alexandria ALEX

Alex-ID: agm098680321 · Space group: P2/m (#10)

Basic Information

Formula
SmDy4Ho
Alex-ID
agm098680321
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
190.05
ų
Cell a
6.1504
Å
Cell b
3.5478
Å
Cell c
8.7101
Å
α angle
90.00
°
β angle
89.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy4Ho
Sm
1.00 · 16.7%
Dy
4.00 · 66.7%
Ho
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-27.5981
eV
Raw total energy
-27.5981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
8.1306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1622_spg10

Decomposition

Sm2DyHo6 Sm(DyHo3)2 SmDy5

Computed at

2025-04-15 02:59:23

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: agm098680321).

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 agm098680321
data_agm098680321
_cell_length_a     6.15038
_cell_length_b     3.54776
_cell_length_c     8.71011
_cell_angle_alpha  90.00000
_cell_angle_beta   89.89359
_cell_angle_gamma  90.00000
_cell_volume       190.05498
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.83255 0.50000 0.16576 1.00000
  Dy2 Dy 0.16745 0.50000 0.83424 1.00000
  Dy3 Dy 0.66702 0.00000 0.83440 1.00000
  Dy4 Dy 0.33298 0.00000 0.16560 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
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