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Sm2Dy2Er5

Alexandria ALEX

Alex-ID: agm003315249 · Space group: Ima2 (#46)

Basic Information

Formula
Sm2Dy2Er5
Alex-ID
agm003315249
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
581.03
ų
Cell a
11.7137
Å
Cell b
6.6823
Å
Cell c
10.0283
Å
α angle
109.46
°
β angle
125.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2Er5
Sm
4.00 · 22.2%
Dy
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2273
eV/atom
Formation energy
0.2216
eV/atom
Corrected total energy
-78.9479
eV
Raw total energy
-78.9479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
28.8082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_261_spg46

Decomposition

Sm3(DyEr2)2 Sm2DyEr6 SmDy5

Computed at

2022-01-22 04:02:16.511749

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: agm003315249).

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 agm003315249
data_agm003315249
_cell_length_a     11.71368
_cell_length_b     6.68226
_cell_length_c     10.02829
_cell_angle_alpha  109.46132
_cell_angle_beta   125.73464
_cell_angle_gamma  90.00000
_cell_volume       581.02571
_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 1.00000 0.00871 0.00000 1.00000
  Sm2 Sm 0.50000 0.50871 0.00000 1.00000
  Sm3 Sm 0.26174 0.35812 0.50000 1.00000
  Sm4 Sm 0.73826 0.85812 0.50000 1.00000
  Dy1 Dy 0.12141 0.68427 0.25386 1.00000
  Dy2 Dy 0.87859 0.43041 0.74614 1.00000
  Dy3 Dy 0.63245 0.18427 0.25386 1.00000
  Dy4 Dy 0.36754 0.93041 0.74614 1.00000
  Er1 Er 0.20399 0.65423 0.89441 1.00000
  Er2 Er 0.79601 0.75982 0.10559 1.00000
  Er3 Er 0.19042 0.15423 0.89441 1.00000
  Er4 Er 0.80958 0.25982 0.10559 1.00000
  Er5 Er 0.37926 0.03687 0.28460 1.00000
  Er6 Er 0.62074 0.75228 0.71540 1.00000
  Er7 Er 0.40534 0.53687 0.28460 1.00000
  Er8 Er 0.59466 0.25228 0.71540 1.00000
  Er9 Er 0.99959 0.65128 0.50000 1.00000
  Er10 Er 0.00041 0.15128 0.50000 1.00000
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