Navigation

HEAS Data Platform · Materials Science Database

Sm(DyEr3)2

Alexandria ALEX

Alex-ID: agm005629232 · Space group: Cmmm (#65)

Basic Information

Formula
Sm(DyEr3)2
Alex-ID
agm005629232
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
278.52
ų
Cell a
3.4439
Å
Cell b
5.5839
Å
Cell c
17.0852
Å
α angle
119.36
°
β angle
101.68
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(DyEr3)2
Sm
1.00 · 11.1%
Dy
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
0.0752
eV/atom
Corrected total energy
-40.6310
eV
Raw total energy
-40.6310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7808
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C6_2768_spg65

Decomposition

Sm(DyEr3)2

Computed at

2023-07-12 22:39:33.599050

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: agm005629232).

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 agm005629232
data_agm005629232
_cell_length_a     3.44388
_cell_length_b     5.58391
_cell_length_c     17.08518
_cell_angle_alpha  119.35540
_cell_angle_beta   101.67991
_cell_angle_gamma  90.01825
_cell_volume       278.52195
_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 0.50000 1.00000
  Dy1 Dy 0.83482 0.50110 0.83397 1.00000
  Dy2 Dy 0.16518 0.49890 0.16603 1.00000
  Er1 Er 0.44554 0.16796 0.94530 1.00000
  Er2 Er 0.55446 0.83204 0.05470 1.00000
  Er3 Er 0.77462 0.16362 0.27583 1.00000
  Er4 Er 0.11310 0.16868 0.61239 1.00000
  Er5 Er 0.22538 0.83638 0.72417 1.00000
  Er6 Er 0.88690 0.83132 0.38761 1.00000
Get direct link