Sm(Dy6Er)2

Alexandria ALEX

Alex-ID: agm005804854 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Sm(Dy6Er)2

Alex-ID

agm005804854

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

956.32

Å³

Cell a

6.5978

Cell b

6.5978

Cell c

24.7995

α angle

83.37

β angle

96.63

γ angle

65.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm(Dy6Er)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.1192

eV/atom

Formation energy

0.1157

eV/atom

Corrected total energy

-134.7183

Raw total energy

-134.7182

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0078

DOS at Fermi level

47.0958

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

Dy7Er2 SmDy5

Computed at

2023-07-18 12:22:13.529023

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: agm005804854).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005804854
data_agm005804854
_cell_length_a     6.59784
_cell_length_b     6.59784
_cell_length_c     24.79946
_cell_angle_alpha  83.36650
_cell_angle_beta   96.63351
_cell_angle_gamma  65.09429
_cell_volume       956.32322
_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 0.49792 0.00208 0.99712 1.00000
  Sm2 Sm 0.00208 0.49792 0.00288 1.00000
  Dy1 Dy 0.60428 0.40907 0.79796 1.00000
  Dy2 Dy 0.09093 0.89572 0.79796 1.00000
  Dy3 Dy 0.89788 0.60212 0.86536 1.00000
  Dy4 Dy 0.44279 0.55676 0.92543 1.00000
  Dy5 Dy 0.00253 0.00740 0.32987 1.00000
  Dy6 Dy 0.05721 0.94324 0.07457 1.00000
  Dy7 Dy 0.66407 0.32962 0.55530 1.00000
  Dy8 Dy 0.49260 0.49747 0.32987 1.00000
  Dy9 Dy 0.39287 0.10713 0.85807 1.00000
  Dy10 Dy 0.60212 0.89788 0.13464 1.00000
  Dy11 Dy 0.17610 0.32390 0.57237 1.00000
  Dy12 Dy 0.83593 0.17038 0.44470 1.00000
  Dy13 Dy 0.00740 0.00253 0.67013 1.00000
  Dy14 Dy 0.32390 0.17610 0.42763 1.00000
  Dy15 Dy 0.10713 0.39287 0.14193 1.00000
  Dy16 Dy 0.81272 0.68728 0.42138 1.00000
  Dy17 Dy 0.68728 0.81272 0.57862 1.00000
  Dy18 Dy 0.89572 0.09093 0.20204 1.00000
  Dy19 Dy 0.17038 0.83593 0.55530 1.00000
  Dy20 Dy 0.49747 0.49260 0.67013 1.00000
  Dy21 Dy 0.94324 0.05721 0.92543 1.00000
  Dy22 Dy 0.40907 0.60428 0.20204 1.00000
  Dy23 Dy 0.32962 0.66407 0.44470 1.00000
  Dy24 Dy 0.55676 0.44279 0.07457 1.00000
  Er1 Er 0.45864 0.04136 0.27163 1.00000
  Er2 Er 0.94999 0.55001 0.27214 1.00000
  Er3 Er 0.04136 0.45864 0.72837 1.00000
  Er4 Er 0.55001 0.94999 0.72786 1.00000

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