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Sm2Dy(YHo2)3

Alexandria ALEX

Alex-ID: agm020657505 · Space group: P-31m (#162)

Basic Information

Formula
Sm2Dy(YHo2)3
Alex-ID
agm020657505
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
380.48
ų
Cell a
6.1825
Å
Cell b
6.1825
Å
Cell c
11.4940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy(YHo2)3
Sm
2.00 · 16.7%
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-60.8724
eV
Raw total energy
-60.8724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
15.6909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_602_spg2

Decomposition

Sm2DyHo6 Sm3(Y2Ho)2 Sm(DyHo3)2 Y5Ho

Computed at

2025-02-28 22:08:59

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: agm020657505).

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 agm020657505
data_agm020657505
_cell_length_a     6.18254
_cell_length_b     6.18254
_cell_length_c     11.49399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.48352
_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 0.33333 0.66667 0.00000 1.00000
  Sm2 Sm 0.66667 0.33333 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66667 0.33333 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33273 0.00000 0.25022 1.00000
  Ho2 Ho 0.33273 0.33273 0.74978 1.00000
  Ho3 Ho 0.66727 0.00000 0.74978 1.00000
  Ho4 Ho 0.00000 0.33273 0.25022 1.00000
  Ho5 Ho 0.66727 0.66727 0.25022 1.00000
  Ho6 Ho 0.00000 0.66727 0.74978 1.00000
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