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Sm(DyEr)2

Alexandria ALEX

Alex-ID: agm014662943 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sm(DyEr)2
Alex-ID
agm014662943
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.90
ų
Cell a
3.5667
Å
Cell b
3.5667
Å
Cell c
14.3324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(DyEr)2
Sm
1.00 · 20.0%
Dy
2.00 · 40.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-22.9648
eV
Raw total energy
-22.9648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2250
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C2_523_spg166

Decomposition

Sm2DyEr6 SmDy5

Computed at

2025-04-14 00:17:27

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: agm014662943).

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 agm014662943
data_agm014662943
_cell_length_a     3.56665
_cell_length_b     3.56665
_cell_length_c     14.33239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.89584
_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 0.00000 0.50000 1.00000
  Dy1 Dy 0.33333 0.66667 0.90093 1.00000
  Dy2 Dy 0.66667 0.33333 0.09907 1.00000
  Er1 Er 0.66667 0.33333 0.70265 1.00000
  Er2 Er 0.33333 0.66667 0.29735 1.00000
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