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SmDy4Er3

Alexandria ALEX

Alex-ID: agm017147915 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
SmDy4Er3
Alex-ID
agm017147915
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.79
ų
Cell a
11.9847
Å
Cell b
11.9847
Å
Cell c
6.1385
Å
α angle
75.17
°
β angle
104.83
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy4Er3
Sm
1.00 · 12.5%
Dy
4.00 · 50.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-36.8374
eV
Raw total energy
-36.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
9.4251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_418_spg12

Decomposition

Dy5Er4 Sm(DyEr3)2 SmDy5

Computed at

2025-02-03 05:39:14

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: agm017147915).

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 agm017147915
data_agm017147915
_cell_length_a     11.98472
_cell_length_b     11.98472
_cell_length_c     6.13849
_cell_angle_alpha  75.17476
_cell_angle_beta   104.82524
_cell_angle_gamma  162.94444
_cell_volume       249.79410
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.12523 0.87477 0.96167 1.00000
  Dy2 Dy 0.87477 0.12523 0.03833 1.00000
  Dy3 Dy 0.25014 0.74986 0.75002 1.00000
  Dy4 Dy 0.74986 0.25014 0.24998 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.37460 0.62540 0.53941 1.00000
  Er3 Er 0.62540 0.37460 0.46059 1.00000
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