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Sm2Dy4Er5

Alexandria ALEX

Alex-ID: agm005649534 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy4Er5
Alex-ID
agm005649534
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.02
ų
Cell a
3.6497
Å
Cell b
9.8694
Å
Cell c
12.6031
Å
α angle
123.88
°
β angle
81.69
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy4Er5
Sm
2.00 · 18.2%
Dy
4.00 · 36.4%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
0.0637
eV/atom
Corrected total energy
-49.9760
eV
Raw total energy
-49.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3373
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Sm(DyEr3)2 Sm2DyEr6 SmDy5

Computed at

2023-06-24 08:43:07.158502

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: agm005649534).

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 agm005649534
data_agm005649534
_cell_length_a     3.64967
_cell_length_b     9.86941
_cell_length_c     12.60311
_cell_angle_alpha  123.88267
_cell_angle_beta   81.69389
_cell_angle_gamma  111.70788
_cell_volume       349.02221
_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 0.89082 0.27613 0.77114 1.00000
  Sm2 Sm 0.10918 0.72387 0.22886 1.00000
  Dy1 Dy 0.75264 0.42437 0.34316 1.00000
  Dy2 Dy 0.32239 0.35061 0.05631 1.00000
  Dy3 Dy 0.24736 0.57563 0.65684 1.00000
  Dy4 Dy 0.67761 0.64939 0.94369 1.00000
  Er1 Er 0.92434 0.04294 0.23702 1.00000
  Er2 Er 0.07566 0.95706 0.76298 1.00000
  Er3 Er 0.57693 0.82612 0.49793 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.42307 0.17388 0.50207 1.00000
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