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Sm5Y2Er3

Alexandria ALEX

Alex-ID: agm005604899 · Space group: C2/c (#15)

Basic Information

Formula
Sm5Y2Er3
Alex-ID
agm005604899
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
666.72
ų
Cell a
9.9822
Å
Cell b
9.9789
Å
Cell c
11.2426
Å
α angle
129.46
°
β angle
129.47
°
γ angle
64.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y2Er3
Sm
10.00 · 50.0%
Y
4.00 · 20.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
0.1942
eV/atom
Corrected total energy
-96.5804
eV
Raw total energy
-96.5804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
37.1725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_281_spg15

Decomposition

Sm2Y Sm3(YEr2)2 SmEr2

Computed at

2023-06-25 18:04:37.331811

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: agm005604899).

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 agm005604899
data_agm005604899
_cell_length_a     9.98219
_cell_length_b     9.97888
_cell_length_c     11.24264
_cell_angle_alpha  129.46236
_cell_angle_beta   129.46857
_cell_angle_gamma  64.40669
_cell_volume       666.71539
_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 0.26934 0.51934 0.03867 1.00000
  Sm2 Sm 0.73066 0.48066 0.96133 1.00000
  Sm3 Sm 0.01898 0.76898 0.53796 1.00000
  Sm4 Sm 0.52178 0.27178 0.54356 1.00000
  Sm5 Sm 0.98102 0.23102 0.46204 1.00000
  Sm6 Sm 0.47822 0.72822 0.45644 1.00000
  Sm7 Sm 0.87787 0.62951 0.75694 1.00000
  Sm8 Sm 0.12213 0.37049 0.24306 1.00000
  Sm9 Sm 0.37906 0.12742 0.75694 1.00000
  Sm10 Sm 0.62094 0.87258 0.24306 1.00000
  Y1 Y 0.78011 0.02941 0.75469 1.00000
  Y2 Y 0.21989 0.97059 0.24531 1.00000
  Y3 Y 0.47458 0.72527 0.75469 1.00000
  Y4 Y 0.52542 0.27473 0.24531 1.00000
  Er1 Er 0.22695 0.97695 0.95390 1.00000
  Er2 Er 0.77305 0.02305 0.04610 1.00000
  Er3 Er 0.72118 0.47025 0.24889 1.00000
  Er4 Er 0.27882 0.52975 0.75111 1.00000
  Er5 Er 0.02771 0.77865 0.24889 1.00000
  Er6 Er 0.97229 0.22135 0.75111 1.00000
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