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Sm2DyY5

Alexandria ALEX

Alex-ID: agm017104897 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm2DyY5
Alex-ID
agm017104897
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,037.09
ų
Cell a
7.1921
Å
Cell b
11.5865
Å
Cell c
12.4455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyY5
Sm
8.00 · 25.0%
Dy
4.00 · 12.5%
Y
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-185.3970
eV
Raw total energy
-185.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
45.3065
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Sm2DyY6 SmDy5 SmY2

Computed at

2024-12-09 21:54:31

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: agm017104897).

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 agm017104897
data_agm017104897
_cell_length_a     7.19206
_cell_length_b     11.58648
_cell_length_c     12.44551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1037.09261
_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 0.00000 0.00047 0.74997 1.00000
  Sm2 Sm 0.00000 0.99953 0.25003 1.00000
  Sm3 Sm 0.00000 0.49953 0.24997 1.00000
  Sm4 Sm 0.00000 0.50047 0.75003 1.00000
  Sm5 Sm 0.74934 0.00000 0.50000 1.00000
  Sm6 Sm 0.25066 0.50000 0.00000 1.00000
  Sm7 Sm 0.25066 0.00000 0.50000 1.00000
  Sm8 Sm 0.74934 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50036 0.74955 1.00000
  Dy2 Dy 0.50000 0.49964 0.25045 1.00000
  Dy3 Dy 0.50000 0.99964 0.24955 1.00000
  Dy4 Dy 0.50000 0.00036 0.75045 1.00000
  Y1 Y 0.74894 0.25020 0.66667 1.00000
  Y2 Y 0.74894 0.74980 0.33333 1.00000
  Y3 Y 0.25106 0.24980 0.16667 1.00000
  Y4 Y 0.25106 0.75020 0.83333 1.00000
  Y5 Y 0.25106 0.74980 0.33333 1.00000
  Y6 Y 0.25106 0.25020 0.66667 1.00000
  Y7 Y 0.74894 0.75020 0.83333 1.00000
  Y8 Y 0.74894 0.24980 0.16667 1.00000
  Y9 Y 0.50000 0.25007 0.91605 1.00000
  Y10 Y 0.50000 0.74993 0.08395 1.00000
  Y11 Y 0.50000 0.24993 0.41605 1.00000
  Y12 Y 0.50000 0.75007 0.58395 1.00000
  Y13 Y 0.00000 0.25018 0.91660 1.00000
  Y14 Y 0.00000 0.74982 0.08340 1.00000
  Y15 Y 0.00000 0.24982 0.41660 1.00000
  Y16 Y 0.00000 0.75018 0.58340 1.00000
  Y17 Y 0.74918 0.00000 0.00000 1.00000
  Y18 Y 0.25082 0.50000 0.50000 1.00000
  Y19 Y 0.25082 0.00000 0.00000 1.00000
  Y20 Y 0.74918 0.50000 0.50000 1.00000
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