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Sm2Dy3Y2

Alexandria ALEX

Alex-ID: agm009698303 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Dy3Y2
Alex-ID
agm009698303
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.11
ų
Cell a
6.1826
Å
Cell b
6.1826
Å
Cell c
7.9983
Å
α angle
82.56
°
β angle
82.56
°
γ angle
48.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy3Y2
Sm
2.00 · 28.6%
Dy
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-36.0430
eV
Raw total energy
-36.0430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Sm3(DyY2)2 SmDy5 Sm4DyY

Computed at

2024-05-10 19:26:50.635578

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: agm009698303).

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 agm009698303
data_agm009698303
_cell_length_a     6.18260
_cell_length_b     6.18260
_cell_length_c     7.99826
_cell_angle_alpha  82.55556
_cell_angle_beta   82.55556
_cell_angle_gamma  48.34364
_cell_volume       226.10953
_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 0.57111 0.57111 0.28306 1.00000
  Sm2 Sm 0.42889 0.42889 0.71694 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.71447 0.71447 0.85804 1.00000
  Dy3 Dy 0.28553 0.28553 0.14196 1.00000
  Y1 Y 0.85697 0.85697 0.42821 1.00000
  Y2 Y 0.14303 0.14303 0.57179 1.00000
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