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Sm5Dy2Ho5

Alexandria ALEX

Alex-ID: agm005649752 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Dy2Ho5
Alex-ID
agm005649752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.83
ų
Cell a
5.0426
Å
Cell b
7.9763
Å
Cell c
10.7209
Å
α angle
72.71
°
β angle
76.40
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Dy2Ho5
Sm
5.00 · 41.7%
Dy
2.00 · 16.7%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-55.4765
eV
Raw total energy
-55.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.0875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Sm3(DyHo2)2 Sm2Ho7 Sm4DyHo

Computed at

2023-06-19 07:22:00.317719

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: agm005649752).

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 agm005649752
data_agm005649752
_cell_length_a     5.04257
_cell_length_b     7.97634
_cell_length_c     10.72092
_cell_angle_alpha  72.70738
_cell_angle_beta   76.39811
_cell_angle_gamma  71.57306
_cell_volume       385.83239
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.33389 0.33285 0.99937 1.00000
  Sm3 Sm 0.41608 0.91731 0.25053 1.00000
  Sm4 Sm 0.58392 0.08269 0.74947 1.00000
  Sm5 Sm 0.66611 0.66715 0.00063 1.00000
  Dy1 Dy 0.91670 0.41766 0.74893 1.00000
  Dy2 Dy 0.08330 0.58234 0.25107 1.00000
  Ho1 Ho 0.83240 0.83444 0.50076 1.00000
  Ho2 Ho 0.25078 0.75010 0.74833 1.00000
  Ho3 Ho 0.74922 0.24990 0.25167 1.00000
  Ho4 Ho 0.16760 0.16556 0.49924 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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