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Sm4(DyEr)3

Alexandria ALEX

Alex-ID: agm005689936 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sm4(DyEr)3
Alex-ID
agm005689936
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
324.05
ų
Cell a
3.7724
Å
Cell b
9.2683
Å
Cell c
9.2683
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4(DyEr)3
Sm
4.00 · 40.0%
Dy
3.00 · 30.0%
Er
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-45.4137
eV
Raw total energy
-45.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.7102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Sm3(DyEr2)2 Sm3Dy5 Sm4DyEr

Computed at

2023-06-29 09:14:04.971084

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: agm005689936).

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 agm005689936
data_agm005689936
_cell_length_a     3.77240
_cell_length_b     9.26826
_cell_length_c     9.26826
_cell_angle_alpha  89.93768
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.05205
_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 0.62967 0.37033 1.00000
  Sm2 Sm 0.00000 0.37042 0.62958 1.00000
  Sm3 Sm 0.00000 0.86974 0.87031 1.00000
  Sm4 Sm 0.00000 0.12969 0.13026 1.00000
  Dy1 Dy 0.00000 0.50102 0.00061 1.00000
  Dy2 Dy 0.00000 0.99939 0.49898 1.00000
  Dy3 Dy 0.50000 0.16904 0.83096 1.00000
  Er1 Er 0.50000 0.83087 0.16913 1.00000
  Er2 Er 0.50000 0.33096 0.33081 1.00000
  Er3 Er 0.50000 0.66919 0.66904 1.00000
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