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Sm2Dy6Ho

Alexandria ALEX

Alex-ID: agm034243142 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy6Ho
Alex-ID
agm034243142
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.18
ų
Cell a
9.4894
Å
Cell b
9.4894
Å
Cell c
9.5348
Å
α angle
64.83
°
β angle
115.17
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy6Ho
Sm
2.00 · 22.2%
Dy
6.00 · 66.7%
Ho
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-41.6703
eV
Raw total energy
-41.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1466
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_3620_spg2

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2025-01-16 05:25:39

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: agm034243142).

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 agm034243142
data_agm034243142
_cell_length_a     9.48944
_cell_length_b     9.48944
_cell_length_c     9.53483
_cell_angle_alpha  64.82963
_cell_angle_beta   115.17037
_cell_angle_gamma  158.21785
_cell_volume       287.17614
_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 0.33404 0.66596 0.00070 1.00000
  Sm2 Sm 0.66596 0.33404 0.99930 1.00000
  Dy1 Dy 0.85252 0.14748 0.33569 1.00000
  Dy2 Dy 0.14748 0.85252 0.66431 1.00000
  Dy3 Dy 0.81459 0.18541 0.66549 1.00000
  Dy4 Dy 0.18541 0.81459 0.33451 1.00000
  Dy5 Dy 0.51883 0.48117 0.33372 1.00000
  Dy6 Dy 0.48117 0.51883 0.66628 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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