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Sm4Dy4Y

Alexandria ALEX

Alex-ID: agm058969554 · Space group: P-1 (#2)

Basic Information

Formula
Sm4Dy4Y
Alex-ID
agm058969554
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
588.33
ų
Cell a
6.2566
Å
Cell b
8.9123
Å
Cell c
10.8524
Å
α angle
101.70
°
β angle
90.00
°
γ angle
96.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy4Y
Sm
8.00 · 44.4%
Dy
8.00 · 44.4%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-87.4467
eV
Raw total energy
-87.4467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
23.7571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_375_spg2

Decomposition

Sm3(DyY2)2 SmDy5 Sm4DyY

Computed at

2025-03-09 10:00:02

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: agm058969554).

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 agm058969554
data_agm058969554
_cell_length_a     6.25665
_cell_length_b     8.91227
_cell_length_c     10.85242
_cell_angle_alpha  101.69832
_cell_angle_beta   90.00369
_cell_angle_gamma  96.71189
_cell_volume       588.33447
_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 0.85975 0.66473 0.35982 1.00000
  Sm2 Sm 0.86053 0.66528 0.69504 1.00000
  Sm3 Sm 0.74892 0.00135 0.58398 1.00000
  Sm4 Sm 0.24956 0.99822 0.08259 1.00000
  Sm5 Sm 0.25108 0.99865 0.41602 1.00000
  Sm6 Sm 0.75044 0.00178 0.91741 1.00000
  Sm7 Sm 0.14025 0.33527 0.64018 1.00000
  Sm8 Sm 0.13947 0.33472 0.30496 1.00000
  Dy1 Dy 0.63805 0.33362 0.47205 1.00000
  Dy2 Dy 0.13894 0.33494 0.97250 1.00000
  Dy3 Dy 0.36125 0.66515 0.19259 1.00000
  Dy4 Dy 0.36182 0.66560 0.86213 1.00000
  Dy5 Dy 0.63818 0.33440 0.13787 1.00000
  Dy6 Dy 0.63875 0.33485 0.80741 1.00000
  Dy7 Dy 0.86106 0.66506 0.02750 1.00000
  Dy8 Dy 0.36195 0.66638 0.52795 1.00000
  Y1 Y 0.74860 0.00007 0.24921 1.00000
  Y2 Y 0.25140 0.99993 0.75079 1.00000
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