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Sm5Y12Er

Alexandria ALEX

Alex-ID: agm066848722 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Y12Er
Alex-ID
agm066848722
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
584.71
ų
Cell a
6.2249
Å
Cell b
6.2249
Å
Cell c
17.5443
Å
α angle
86.62
°
β angle
93.38
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y12Er
Sm
5.00 · 27.8%
Y
12.00 · 66.7%
Er
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-105.6183
eV
Raw total energy
-105.6183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
23.7908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_107_spg5

Decomposition

SmY2 YEr5 Y5Er

Computed at

2025-03-09 09:28:04

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: agm066848722).

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 agm066848722
data_agm066848722
_cell_length_a     6.22494
_cell_length_b     6.22494
_cell_length_c     17.54428
_cell_angle_alpha  86.61753
_cell_angle_beta   93.38247
_cell_angle_gamma  60.01016
_cell_volume       584.70549
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16669 0.16669 0.50000 1.00000
  Sm3 Sm 0.83331 0.83331 0.50000 1.00000
  Sm4 Sm 0.66665 0.66665 0.00000 1.00000
  Sm5 Sm 0.33335 0.33335 0.00000 1.00000
  Y1 Y 0.22253 0.77747 0.66687 1.00000
  Y2 Y 0.77747 0.22253 0.33313 1.00000
  Y3 Y 0.38866 0.61134 0.16768 1.00000
  Y4 Y 0.61134 0.38866 0.83232 1.00000
  Y5 Y 0.05606 0.27667 0.16766 1.00000
  Y6 Y 0.27667 0.05606 0.83234 1.00000
  Y7 Y 0.72333 0.94394 0.16766 1.00000
  Y8 Y 0.94394 0.72333 0.83234 1.00000
  Y9 Y 0.11097 0.55553 0.33312 1.00000
  Y10 Y 0.44447 0.88903 0.33312 1.00000
  Y11 Y 0.55553 0.11097 0.66688 1.00000
  Y12 Y 0.88903 0.44447 0.66688 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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