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Sm3(Dy2Ho)2

Alexandria ALEX

Alex-ID: agm003333617 · Space group: C2/c (#15)

Basic Information

Formula
Sm3(Dy2Ho)2
Alex-ID
agm003333617
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
576.36
ų
Cell a
6.0902
Å
Cell b
11.2643
Å
Cell c
11.2643
Å
α angle
61.86
°
β angle
62.77
°
γ angle
62.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Dy2Ho)2
Sm
6.00 · 33.3%
Dy
8.00 · 44.4%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-81.6469
eV
Raw total energy
-81.6469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2022-01-30 04:42:04.944968

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: agm003333617).

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 agm003333617
data_agm003333617
_cell_length_a     6.09017
_cell_length_b     11.26431
_cell_length_c     11.26431
_cell_angle_alpha  61.86336
_cell_angle_beta   62.76689
_cell_angle_gamma  62.76689
_cell_volume       576.36089
_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 0.74958 0.06771 0.26585 1.00000
  Sm2 Sm 0.75042 0.73415 0.93229 1.00000
  Sm3 Sm 0.25042 0.93229 0.73415 1.00000
  Sm4 Sm 0.24958 0.26585 0.06771 1.00000
  Sm5 Sm 0.25000 0.59879 0.40121 1.00000
  Sm6 Sm 0.75000 0.40121 0.59879 1.00000
  Dy1 Dy 0.42124 0.90814 0.18577 1.00000
  Dy2 Dy 0.07876 0.81423 0.09186 1.00000
  Dy3 Dy 0.57876 0.09186 0.81423 1.00000
  Dy4 Dy 0.92124 0.18577 0.90814 1.00000
  Dy5 Dy 0.07882 0.14780 0.42506 1.00000
  Dy6 Dy 0.42118 0.57494 0.85220 1.00000
  Dy7 Dy 0.92118 0.85220 0.57494 1.00000
  Dy8 Dy 0.57882 0.42506 0.14780 1.00000
  Ho1 Ho 0.42107 0.24191 0.51927 1.00000
  Ho2 Ho 0.07893 0.48073 0.75809 1.00000
  Ho3 Ho 0.57893 0.75809 0.48073 1.00000
  Ho4 Ho 0.92107 0.51927 0.24191 1.00000
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