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Sm5Y5Er

Alexandria ALEX

Alex-ID: agm003672933 · Space group: Immm (#71)

Basic Information

Formula
Sm5Y5Er
Alex-ID
agm003672933
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.78
ų
Cell a
6.0189
Å
Cell b
9.9604
Å
Cell c
6.9843
Å
α angle
110.30
°
β angle
90.00
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y5Er
Sm
5.00 · 45.5%
Y
5.00 · 45.5%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2769
eV/atom
Formation energy
0.2712
eV/atom
Corrected total energy
-57.5130
eV
Raw total energy
-57.5130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.1523
Total magnetisation
1.3769
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Sm2Y SmY2 Sm3(Y2Er)2

Computed at

2022-04-09 19:42:32.455102

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: agm003672933).

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 agm003672933
data_agm003672933
_cell_length_a     6.01892
_cell_length_b     9.96043
_cell_length_c     6.98434
_cell_angle_alpha  110.29996
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58626
_cell_volume       371.77527
_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 0.66993 0.33985 0.17118 1.00000
  Sm2 Sm 0.62408 0.24817 0.62540 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.37592 0.75183 0.37460 1.00000
  Sm5 Sm 0.33007 0.66015 0.82882 1.00000
  Y1 Y 0.82307 0.64613 0.06970 1.00000
  Y2 Y 0.82273 0.64547 0.57717 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17727 0.35453 0.42283 1.00000
  Y5 Y 0.17693 0.35387 0.93030 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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