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Sm2Dy3Er5

Alexandria ALEX

Alex-ID: agm003345367 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm2Dy3Er5
Alex-ID
agm003345367
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
679.72
ų
Cell a
10.8439
Å
Cell b
9.8164
Å
Cell c
9.8164
Å
α angle
56.66
°
β angle
56.47
°
γ angle
56.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy3Er5
Sm
4.00 · 20.0%
Dy
6.00 · 30.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.4248
eV/atom
Formation energy
0.4192
eV/atom
Corrected total energy
-83.7603
eV
Raw total energy
-83.7603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
31.6226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_152_spg72

Decomposition

Sm(DyEr3)2 Sm2DyEr6 SmDy5

Computed at

2022-02-02 14:49:24.449988

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: agm003345367).

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 agm003345367
data_agm003345367
_cell_length_a     10.84390
_cell_length_b     9.81645
_cell_length_c     9.81645
_cell_angle_alpha  56.65935
_cell_angle_beta   56.47279
_cell_angle_gamma  56.47277
_cell_volume       679.71676
_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 0.12416 0.77205 0.97963 1.00000
  Sm2 Sm 0.87584 0.22795 0.02037 1.00000
  Sm3 Sm 0.62416 0.97963 0.77205 1.00000
  Sm4 Sm 0.37584 0.02037 0.22795 1.00000
  Dy1 Dy 0.25000 0.00000 0.00000 1.00000
  Dy2 Dy 0.75000 0.00000 0.00000 1.00000
  Dy3 Dy 0.37341 0.37370 0.87948 1.00000
  Dy4 Dy 0.62659 0.62630 0.12052 1.00000
  Dy5 Dy 0.87341 0.87948 0.37370 1.00000
  Dy6 Dy 0.12659 0.12052 0.62630 1.00000
  Er1 Er 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.75000 0.50000 0.50000 1.00000
  Er3 Er 0.50052 0.74948 0.74948 1.00000
  Er4 Er 0.99948 0.25052 0.25052 1.00000
  Er5 Er 0.49948 0.25052 0.25052 1.00000
  Er6 Er 0.00052 0.74948 0.74948 1.00000
  Er7 Er 0.12343 0.46172 0.29142 1.00000
  Er8 Er 0.87657 0.53828 0.70858 1.00000
  Er9 Er 0.62343 0.29142 0.46172 1.00000
  Er10 Er 0.37657 0.70858 0.53828 1.00000
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