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Sm3(DyEr4)2

Alexandria ALEX

Alex-ID: agm003357166 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3(DyEr4)2
Alex-ID
agm003357166
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
427.55
ų
Cell a
5.5833
Å
Cell b
7.6406
Å
Cell c
10.7258
Å
α angle
110.87
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(DyEr4)2
Sm
3.00 · 23.1%
Dy
2.00 · 15.4%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2587
eV/atom
Formation energy
0.2529
eV/atom
Corrected total energy
-56.5933
eV
Raw total energy
-56.5933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6981
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Sm3(DyEr2)2 Sm2DyEr6 SmDy5

Computed at

2022-02-03 12:55:53.368209

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: agm003357166).

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 agm003357166
data_agm003357166
_cell_length_a     5.58331
_cell_length_b     7.64060
_cell_length_c     10.72577
_cell_angle_alpha  110.86575
_cell_angle_beta   90.01320
_cell_angle_gamma  90.00000
_cell_volume       427.55180
_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 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.29018 1.00000 1.00000
  Sm3 Sm 0.00000 0.70982 0.00000 1.00000
  Dy1 Dy 0.49962 0.24112 0.48225 1.00000
  Dy2 Dy 0.50038 0.75888 0.51775 1.00000
  Er1 Er 0.00033 0.66987 0.33974 1.00000
  Er2 Er 0.99967 0.33013 0.66026 1.00000
  Er3 Er 0.99989 0.13419 0.26838 1.00000
  Er4 Er 0.00011 0.86581 0.73162 1.00000
  Er5 Er 0.49990 0.60052 0.78139 1.00000
  Er6 Er 0.49990 0.18087 0.78139 1.00000
  Er7 Er 0.50010 0.81913 0.21861 1.00000
  Er8 Er 0.50010 0.39948 0.21861 1.00000
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