Navigation

HEAS Data Platform · Materials Science Database

Sm4Y8Er3

Alexandria ALEX

Alex-ID: agm005705458 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Y8Er3
Alex-ID
agm005705458
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
496.57
ų
Cell a
6.9730
Å
Cell b
6.9730
Å
Cell c
12.4608
Å
α angle
73.75
°
β angle
73.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y8Er3
Sm
4.00 · 26.7%
Y
8.00 · 53.3%
Er
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-82.2673
eV
Raw total energy
-82.2673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4786
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

SmY2 Sm3(Y2Er)2 YEr5

Computed at

2023-06-29 19:54:44.680225

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: agm005705458).

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 agm005705458
data_agm005705458
_cell_length_a     6.97303
_cell_length_b     6.97303
_cell_length_c     12.46082
_cell_angle_alpha  73.75176
_cell_angle_beta   73.75177
_cell_angle_gamma  60.00001
_cell_volume       496.57088
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.33622 0.33622 0.99133 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.66378 0.66378 0.00867 1.00000
  Y1 Y 0.24485 0.24485 0.26546 1.00000
  Y2 Y 0.24754 0.75007 0.25233 1.00000
  Y3 Y 0.75007 0.75007 0.25233 1.00000
  Y4 Y 0.75007 0.24754 0.25233 1.00000
  Y5 Y 0.75515 0.75515 0.73454 1.00000
  Y6 Y 0.75246 0.24993 0.74767 1.00000
  Y7 Y 0.24993 0.24993 0.74767 1.00000
  Y8 Y 0.24993 0.75246 0.74767 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
Get direct link