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Sm4DyEr6

Alexandria ALEX

Alex-ID: agm003663783 · Space group: I-42m (#121)

Basic Information

Formula
Sm4DyEr6
Alex-ID
agm003663783
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
380.15
ų
Cell a
7.6401
Å
Cell b
7.6401
Å
Cell c
8.4617
Å
α angle
116.84
°
β angle
116.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4DyEr6
Sm
4.00 · 36.4%
Dy
1.00 · 9.1%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4665
eV/atom
Formation energy
0.4617
eV/atom
Corrected total energy
-45.7965
eV
Raw total energy
-45.7965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5561
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sm2DyEr6 Sm

Computed at

2022-04-08 13:28:39.478938

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: agm003663783).

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 agm003663783
data_agm003663783
_cell_length_a     7.64006
_cell_length_b     7.64006
_cell_length_c     8.46169
_cell_angle_alpha  116.83675
_cell_angle_beta   116.83675
_cell_angle_gamma  90.00000
_cell_volume       380.14859
_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 0.09755 0.75030 0.84785 1.00000
  Sm2 Sm 0.90245 0.90245 0.15215 1.00000
  Sm3 Sm 0.75030 0.09755 0.84785 1.00000
  Sm4 Sm 0.24970 0.24970 0.15215 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.92674 0.43952 0.36626 1.00000
  Er2 Er 0.43952 0.92674 0.36626 1.00000
  Er3 Er 0.56048 0.56048 0.63374 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.07326 0.07326 0.63374 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
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