Navigation

HEAS Data Platform · Materials Science Database

SmDy4Er3

Alexandria ALEX

Alex-ID: agm047447387 · Space group: Pmn2_1 (#31)

Basic Information

Formula
SmDy4Er3
Alex-ID
agm047447387
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
501.04
ų
Cell a
6.1469
Å
Cell b
7.1101
Å
Cell c
11.4642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy4Er3
Sm
2.00 · 12.5%
Dy
8.00 · 50.0%
Er
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-73.5162
eV
Raw total energy
-73.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
22.1077
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_432_spg31

Decomposition

Dy5Er4 Sm(DyEr3)2 SmDy5

Computed at

2025-02-13 09:11:16

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: agm047447387).

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 agm047447387
data_agm047447387
_cell_length_a     6.14691
_cell_length_b     7.11007
_cell_length_c     11.46419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.04179
_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 0.16653 0.06068 0.00000 1.00000
  Sm2 Sm 0.83347 0.56068 0.50000 1.00000
  Dy1 Dy 0.66661 0.80967 0.00000 1.00000
  Dy2 Dy 0.16709 0.56005 0.00000 1.00000
  Dy3 Dy 0.50081 0.06070 0.74946 1.00000
  Dy4 Dy 0.49919 0.56070 0.75054 1.00000
  Dy5 Dy 0.83291 0.06005 0.50000 1.00000
  Dy6 Dy 0.33339 0.30967 0.50000 1.00000
  Dy7 Dy 0.49919 0.56070 0.24946 1.00000
  Dy8 Dy 0.50081 0.06070 0.25054 1.00000
  Er1 Er 0.66673 0.31166 0.00000 1.00000
  Er2 Er 0.00036 0.81050 0.74974 1.00000
  Er3 Er 0.99964 0.31050 0.75026 1.00000
  Er4 Er 0.33327 0.81166 0.50000 1.00000
  Er5 Er 0.99964 0.31050 0.24974 1.00000
  Er6 Er 0.00036 0.81050 0.25026 1.00000
Get direct link