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Sm12Dy5Er2

Alexandria ALEX

Alex-ID: agm005650106 · Space group: C2/m (#12)

Basic Information

Formula
Sm12Dy5Er2
Alex-ID
agm005650106
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
636.85
ų
Cell a
10.4434
Å
Cell b
9.2633
Å
Cell c
7.9802
Å
α angle
87.62
°
β angle
90.00
°
γ angle
124.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Dy5Er2
Sm
12.00 · 63.2%
Dy
5.00 · 26.3%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
0.1369
eV/atom
Corrected total energy
-86.2261
eV
Raw total energy
-86.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3953
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Sm3Dy5 Sm4DyEr Sm

Computed at

2023-06-27 17:25:08.518249

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: agm005650106).

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 agm005650106
data_agm005650106
_cell_length_a     10.44340
_cell_length_b     9.26326
_cell_length_c     7.98022
_cell_angle_alpha  87.61780
_cell_angle_beta   90.00000
_cell_angle_gamma  124.31209
_cell_volume       636.85271
_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 0.86202 0.72404 0.11090 1.00000
  Sm2 Sm 0.04078 0.62225 0.79371 1.00000
  Sm3 Sm 0.58147 0.62225 0.79371 1.00000
  Sm4 Sm 0.16776 0.78822 0.38698 1.00000
  Sm5 Sm 0.62046 0.78822 0.38698 1.00000
  Sm6 Sm 0.44717 0.89434 0.70961 1.00000
  Sm7 Sm 0.55283 0.10566 0.29039 1.00000
  Sm8 Sm 0.83224 0.21178 0.61302 1.00000
  Sm9 Sm 0.37954 0.21178 0.61302 1.00000
  Sm10 Sm 0.95922 0.37775 0.20629 1.00000
  Sm11 Sm 0.41853 0.37775 0.20629 1.00000
  Sm12 Sm 0.13798 0.27596 0.88910 1.00000
  Dy1 Dy 0.24334 0.48669 0.51385 1.00000
  Dy2 Dy 0.34595 0.69190 0.08935 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.65405 0.30810 0.91065 1.00000
  Dy5 Dy 0.75666 0.51331 0.48615 1.00000
  Er1 Er 0.73788 0.00000 0.00000 1.00000
  Er2 Er 0.26212 0.00000 0.00000 1.00000
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