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Sm3Dy4Ho5

Alexandria ALEX

Alex-ID: agm011908279 · Space group: P-1 (#2)

Basic Information

Formula
Sm3Dy4Ho5
Alex-ID
agm011908279
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.58
ų
Cell a
6.2083
Å
Cell b
7.1772
Å
Cell c
9.5315
Å
α angle
112.09
°
β angle
102.54
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy4Ho5
Sm
3.00 · 25.0%
Dy
4.00 · 33.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-55.4133
eV
Raw total energy
-55.4133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.9134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_128_spg2

Decomposition

Sm2DyHo6 Sm3(DyHo2)2 SmDy5

Computed at

2025-03-02 03:32:47

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: agm011908279).

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 agm011908279
data_agm011908279
_cell_length_a     6.20830
_cell_length_b     7.17720
_cell_length_c     9.53154
_cell_angle_alpha  112.08719
_cell_angle_beta   102.53626
_cell_angle_gamma  90.02342
_cell_volume       382.57510
_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 0.72237 0.83261 0.16575 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.27763 0.16739 0.83425 1.00000
  Dy1 Dy 0.27707 0.66657 0.83345 1.00000
  Dy2 Dy 0.22168 0.08261 0.16661 1.00000
  Dy3 Dy 0.77832 0.91739 0.83339 1.00000
  Dy4 Dy 0.72293 0.33343 0.16655 1.00000
  Ho1 Ho 0.22162 0.58362 0.16649 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.99974 0.25066 0.50027 1.00000
  Ho4 Ho 0.00026 0.74934 0.49973 1.00000
  Ho5 Ho 0.77838 0.41638 0.83351 1.00000
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