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Sm2Dy2Ho2Al

Alexandria ALEX

Alex-ID: agm018779367 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Dy2Ho2Al
Alex-ID
agm018779367
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.90
ų
Cell a
3.5557
Å
Cell b
3.5557
Å
Cell c
16.7151
Å
α angle
83.88
°
β angle
96.12
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Ho2Al
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Ho
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-32.2289
eV
Raw total energy
-32.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

DyHoAl Sm4DyHo SmDy5 Ho2Al

Computed at

2025-06-07 10:45:34

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: agm018779367).

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 agm018779367
data_agm018779367
_cell_length_a     3.55565
_cell_length_b     3.55565
_cell_length_c     16.71506
_cell_angle_alpha  83.87849
_cell_angle_beta   96.12151
_cell_angle_gamma  89.97012
_cell_volume       208.90455
_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 0.79030 0.20970 0.08020 1.00000
  Sm2 Sm 0.20970 0.79030 0.91980 1.00000
  Dy1 Dy 0.63348 0.36652 0.76647 1.00000
  Dy2 Dy 0.36652 0.63348 0.23353 1.00000
  Ho1 Ho 0.94283 0.05717 0.38700 1.00000
  Ho2 Ho 0.05717 0.94283 0.61300 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
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