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Sm2Dy3Y7

Alexandria ALEX

Alex-ID: agm005602591 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2Dy3Y7
Alex-ID
agm005602591
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
397.53
ų
Cell a
3.6055
Å
Cell b
5.8496
Å
Cell c
19.0741
Å
α angle
98.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy3Y7
Sm
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
0.1586
eV/atom
Corrected total energy
-66.5971
eV
Raw total energy
-66.5971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
21.2885
Total magnetisation
0.1734
μB

Additional Information

Prototype ID

A2B3C7_118_spg65

Decomposition

Sm2DyY6 SmDy5 DyY5

Computed at

2023-06-13 18:38:58.888425

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: agm005602591).

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 agm005602591
data_agm005602591
_cell_length_a     3.60549
_cell_length_b     5.84962
_cell_length_c     19.07412
_cell_angle_alpha  98.82034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.53001
_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 0.82465 0.64930 1.00000
  Sm2 Sm 0.00000 0.17535 0.35070 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.64932 0.29863 1.00000
  Dy3 Dy 0.50000 0.35068 0.70137 1.00000
  Y1 Y 0.00000 0.42782 0.85563 1.00000
  Y2 Y 0.00000 0.72892 0.45784 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.57218 0.14437 1.00000
  Y5 Y 0.50000 0.08936 0.17871 1.00000
  Y6 Y 0.50000 0.91064 0.82129 1.00000
  Y7 Y 0.00000 0.27108 0.54216 1.00000
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