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Sm5(DyEr6)2

Alexandria ALEX

Alex-ID: agm005662601 · Space group: P-1 (#2)

Basic Information

Formula
Sm5(DyEr6)2
Alex-ID
agm005662601
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
603.50
ų
Cell a
6.2452
Å
Cell b
9.0104
Å
Cell c
13.7574
Å
α angle
128.11
°
β angle
94.78
°
γ angle
91.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(DyEr6)2
Sm
5.00 · 26.3%
Dy
2.00 · 10.5%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
0.0643
eV/atom
Corrected total energy
-86.3586
eV
Raw total energy
-86.3586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_343_spg2

Decomposition

Sm2DyEr6 Sm

Computed at

2023-06-26 13:25:22.685347

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: agm005662601).

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 agm005662601
data_agm005662601
_cell_length_a     6.24517
_cell_length_b     9.01043
_cell_length_c     13.75741
_cell_angle_alpha  128.10524
_cell_angle_beta   94.77670
_cell_angle_gamma  91.90583
_cell_volume       603.50062
_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 0.27430 0.50547 0.55709 1.00000
  Sm2 Sm 0.12246 0.66807 0.15587 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.87754 0.33193 0.84413 1.00000
  Sm5 Sm 0.72570 0.49453 0.44291 1.00000
  Dy1 Dy 0.54451 0.83984 0.84521 1.00000
  Dy2 Dy 0.45549 0.16016 0.15479 1.00000
  Er1 Er 0.98547 0.11024 0.26900 1.00000
  Er2 Er 0.07408 0.78675 0.95159 1.00000
  Er3 Er 0.60030 0.73025 0.05635 1.00000
  Er4 Er 0.17989 0.54479 0.34047 1.00000
  Er5 Er 0.64513 0.60727 0.25064 1.00000
  Er6 Er 0.50372 0.93627 0.61214 1.00000
  Er7 Er 0.49628 0.06373 0.38786 1.00000
  Er8 Er 0.82011 0.45521 0.65953 1.00000
  Er9 Er 0.35487 0.39273 0.74936 1.00000
  Er10 Er 0.92592 0.21325 0.04841 1.00000
  Er11 Er 0.39970 0.26975 0.94365 1.00000
  Er12 Er 0.01453 0.88976 0.73100 1.00000
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