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Sm4Dy3Ho2

Alexandria ALEX

Alex-ID: agm003333615 · Space group: Cccm (#66)

Basic Information

Formula
Sm4Dy3Ho2
Alex-ID
agm003333615
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
581.97
ų
Cell a
7.0500
Å
Cell b
9.7578
Å
Cell c
9.7578
Å
α angle
60.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy3Ho2
Sm
8.00 · 44.4%
Dy
6.00 · 33.3%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
0.0576
eV/atom
Corrected total energy
-82.6876
eV
Raw total energy
-82.6876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2022-01-30 04:43:01.889596

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: agm003333615).

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 agm003333615
data_agm003333615
_cell_length_a     7.04995
_cell_length_b     9.75784
_cell_length_c     9.75785
_cell_angle_alpha  60.10843
_cell_angle_beta   90.00140
_cell_angle_gamma  90.00139
_cell_volume       581.96673
_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 0.49999 0.82105 0.15218 1.00000
  Sm2 Sm 0.00001 0.84782 0.17895 1.00000
  Sm3 Sm 0.50001 0.17895 0.84782 1.00000
  Sm4 Sm 0.99999 0.15218 0.82105 1.00000
  Sm5 Sm 0.00002 0.17694 0.47770 1.00000
  Sm6 Sm 0.49998 0.52230 0.82306 1.00000
  Sm7 Sm 0.99998 0.82306 0.52230 1.00000
  Sm8 Sm 0.50002 0.47770 0.17694 1.00000
  Dy1 Dy 0.75000 0.16954 0.16965 1.00000
  Dy2 Dy 0.75000 0.83035 0.83046 1.00000
  Dy3 Dy 0.25000 0.83046 0.83035 1.00000
  Dy4 Dy 0.25000 0.16965 0.16954 1.00000
  Dy5 Dy 0.25000 0.50000 0.50000 1.00000
  Dy6 Dy 0.75000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50002 0.15453 0.52347 1.00000
  Ho2 Ho 0.99998 0.47653 0.84547 1.00000
  Ho3 Ho 0.49998 0.84547 0.47653 1.00000
  Ho4 Ho 0.00002 0.52347 0.15453 1.00000
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