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Sm2Dy2Er2Zn

Alexandria ALEX

Alex-ID: agm017247622 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Dy2Er2Zn
Alex-ID
agm017247622
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.69
ų
Cell a
3.5788
Å
Cell b
3.5788
Å
Cell c
16.3356
Å
α angle
83.71
°
β angle
96.29
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Er2Zn
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-29.5499
eV
Raw total energy
-29.5499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
8.8724
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Sm3Dy5 Er2Zn Sm

Computed at

2025-06-06 16:51:05

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: agm017247622).

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 agm017247622
data_agm017247622
_cell_length_a     3.57878
_cell_length_b     3.57878
_cell_length_c     16.33564
_cell_angle_alpha  83.70902
_cell_angle_beta   96.29098
_cell_angle_gamma  89.96858
_cell_volume       206.69203
_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 0.94269 0.05731 0.38571 1.00000
  Sm2 Sm 0.05731 0.94269 0.61429 1.00000
  Dy1 Dy 0.78835 0.21165 0.07691 1.00000
  Dy2 Dy 0.21165 0.78835 0.92309 1.00000
  Er1 Er 0.63613 0.36387 0.77188 1.00000
  Er2 Er 0.36387 0.63613 0.22812 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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