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SmDyEr

Alexandria ALEX

Alex-ID: agm017276152 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmDyEr
Alex-ID
agm017276152
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.34
ų
Cell a
9.6119
Å
Cell b
9.6119
Å
Cell c
5.6949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyEr
Sm
2.00 · 33.3%
Dy
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-27.6745
eV
Raw total energy
-27.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.8955
Total magnetisation
-0.0043
μB

Additional Information

Prototype ID

ABC_434_spg12

Decomposition

Sm3(DyEr2)2 Sm3Dy5 SmDy5

Computed at

2025-04-15 22:10:28

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: agm017276152).

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 agm017276152
data_agm017276152
_cell_length_a     9.61191
_cell_length_b     9.61191
_cell_length_c     5.69490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.32317
_cell_volume       194.34286
_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 0.88819 0.11181 0.25000 1.00000
  Sm2 Sm 0.11181 0.88819 0.75000 1.00000
  Dy1 Dy 0.55629 0.44371 0.25000 1.00000
  Dy2 Dy 0.44371 0.55629 0.75000 1.00000
  Er1 Er 0.22287 0.77713 0.25000 1.00000
  Er2 Er 0.77713 0.22287 0.75000 1.00000
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