Navigation

HEAS Data Platform · Materials Science Database

Sm3Dy2Y7

Alexandria ALEX

Alex-ID: agm005602575 · Space group: P2/m (#10)

Basic Information

Formula
Sm3Dy2Y7
Alex-ID
agm005602575
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
394.14
ų
Cell a
3.5352
Å
Cell b
6.3732
Å
Cell c
18.0663
Å
α angle
75.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2Y7
Sm
3.00 · 25.0%
Dy
2.00 · 16.7%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
0.0840
eV/atom
Corrected total energy
-67.6119
eV
Raw total energy
-67.6119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
18.5871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Sm2DyY6 SmDy5 SmY2

Computed at

2023-06-13 19:08:04.669355

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: agm005602575).

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 agm005602575
data_agm005602575
_cell_length_a     3.53524
_cell_length_b     6.37317
_cell_length_c     18.06629
_cell_angle_alpha  75.53528
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.14274
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.11094 0.34129 1.00000
  Sm3 Sm 0.00000 0.88906 0.65871 1.00000
  Dy1 Dy 0.50000 0.61619 0.32665 1.00000
  Dy2 Dy 0.50000 0.38381 0.67335 1.00000
  Y1 Y 0.50000 0.24540 0.50112 1.00000
  Y2 Y 0.50000 0.75460 0.49888 1.00000
  Y3 Y 0.00000 0.56147 0.16603 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.00000 0.43853 0.83397 1.00000
  Y6 Y 0.50000 0.94253 0.83270 1.00000
  Y7 Y 0.50000 0.05747 0.16730 1.00000
Get direct link