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Sm5(DyEr)4

Alexandria ALEX

Alex-ID: agm005722005 · Space group: I4/m (#87)

Basic Information

Formula
Sm5(DyEr)4
Alex-ID
agm005722005
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
415.68
ų
Cell a
5.0282
Å
Cell b
9.4335
Å
Cell c
9.4335
Å
α angle
85.93
°
β angle
74.54
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(DyEr)4
Sm
5.00 · 38.5%
Dy
4.00 · 30.8%
Er
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-60.0241
eV
Raw total energy
-60.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7071
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Sm3(DyEr2)2 Sm3Dy5 Sm4DyEr

Computed at

2023-07-01 01:32:04.626144

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: agm005722005).

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 agm005722005
data_agm005722005
_cell_length_a     5.02816
_cell_length_b     9.43350
_cell_length_c     9.43349
_cell_angle_alpha  85.92729
_cell_angle_beta   74.54356
_cell_angle_gamma  74.54358
_cell_volume       415.67931
_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 0.69436 0.84383 0.76745 1.00000
  Sm2 Sm 0.30564 0.15617 0.23255 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.53819 0.76745 0.15617 1.00000
  Sm5 Sm 0.46181 0.23255 0.84383 1.00000
  Dy1 Dy 0.76775 0.38692 0.07759 1.00000
  Dy2 Dy 0.23225 0.61308 0.92241 1.00000
  Dy3 Dy 0.84533 0.92241 0.38692 1.00000
  Dy4 Dy 0.15467 0.07759 0.61308 1.00000
  Er1 Er 0.92425 0.46156 0.68995 1.00000
  Er2 Er 0.61420 0.31005 0.46156 1.00000
  Er3 Er 0.07575 0.53844 0.31005 1.00000
  Er4 Er 0.38580 0.68995 0.53844 1.00000
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