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Sm4Dy4Ho

Alexandria ALEX

Alex-ID: agm003596166 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm4Dy4Ho
Alex-ID
agm003596166
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.32
ų
Cell a
5.0491
Å
Cell b
8.0044
Å
Cell c
8.0044
Å
α angle
84.29
°
β angle
71.62
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy4Ho
Sm
4.00 · 44.4%
Dy
4.00 · 44.4%
Ho
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-41.7120
eV
Raw total energy
-41.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0073
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Sm3(DyHo2)2 Sm4DyHo SmDy5

Computed at

2022-04-07 15:05:07.565650

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: agm003596166).

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 agm003596166
data_agm003596166
_cell_length_a     5.04907
_cell_length_b     8.00444
_cell_length_c     8.00444
_cell_angle_alpha  84.29123
_cell_angle_beta   71.61552
_cell_angle_gamma  71.61552
_cell_volume       291.31997
_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 0.66662 0.66687 0.99988 1.00000
  Sm2 Sm 0.33338 0.33313 0.00012 1.00000
  Sm3 Sm 0.66651 0.00012 0.66687 1.00000
  Sm4 Sm 0.33349 0.99988 0.33313 1.00000
  Dy1 Dy 0.66591 0.33414 0.33404 1.00000
  Dy2 Dy 0.33409 0.66586 0.66596 1.00000
  Dy3 Dy 0.99995 0.66596 0.33414 1.00000
  Dy4 Dy 0.00005 0.33404 0.66586 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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