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SmDyY2Er5

Alexandria ALEX

Alex-ID: agm005153876 · Space group: Cmc2_1 (#36)

Basic Information

Formula
SmDyY2Er5
Alex-ID
agm005153876
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
579.79
ų
Cell a
5.5873
Å
Cell b
10.2132
Å
Cell c
10.5631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyY2Er5
Sm
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
0.1571
eV/atom
Corrected total energy
-87.3078
eV
Raw total energy
-87.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
29.0487
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Sm(DyEr3)2 Sm2DyY6 SmY2 YEr5

Computed at

2023-01-19 16:35:22.082388

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: agm005153876).

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 agm005153876
data_agm005153876
_cell_length_a     5.58732
_cell_length_b     10.21320
_cell_length_c     10.56314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.87468
_cell_volume       579.79079
_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 0.58386 0.16772 0.95520 1.00000
  Sm2 Sm 0.41614 0.83228 0.45520 1.00000
  Dy1 Dy 0.79850 0.59700 0.51100 1.00000
  Dy2 Dy 0.20150 0.40300 0.01100 1.00000
  Y1 Y 0.88668 0.77335 0.81986 1.00000
  Y2 Y 0.10986 0.21971 0.73515 1.00000
  Y3 Y 0.11332 0.22665 0.31986 1.00000
  Y4 Y 0.89014 0.78029 0.23515 1.00000
  Er1 Er 0.39053 0.78106 0.02210 1.00000
  Er2 Er 0.71715 0.43431 0.80931 1.00000
  Er3 Er 0.47896 0.95793 0.73695 1.00000
  Er4 Er 0.29870 0.59740 0.70851 1.00000
  Er5 Er 0.98072 0.96143 0.52589 1.00000
  Er6 Er 0.60947 0.21894 0.52210 1.00000
  Er7 Er 0.28285 0.56569 0.30931 1.00000
  Er8 Er 0.52104 0.04207 0.23695 1.00000
  Er9 Er 0.70130 0.40260 0.20851 1.00000
  Er10 Er 0.01928 0.03857 0.02589 1.00000
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