Navigation

HEAS Data Platform · Materials Science Database

Sm4Y2Er

Alexandria ALEX

Alex-ID: agm014589757 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Y2Er
Alex-ID
agm014589757
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.84
ų
Cell a
20.2201
Å
Cell b
20.2201
Å
Cell c
20.2201
Å
α angle
10.35
°
β angle
10.35
°
γ angle
10.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y2Er
Sm
4.00 · 57.1%
Y
2.00 · 28.6%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-36.1907
eV
Raw total energy
-36.1907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3942
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C4_1248_spg166

Decomposition

Sm2Y Sm3(YEr2)2 SmEr2

Computed at

2025-04-19 14:45:48

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: agm014589757).

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 agm014589757
data_agm014589757
_cell_length_a     20.22015
_cell_length_b     20.22015
_cell_length_c     20.22015
_cell_angle_alpha  10.35258
_cell_angle_beta   10.35258
_cell_angle_gamma  10.35258
_cell_volume       231.83756
_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 0.61943 0.61943 0.61943 1.00000
  Sm2 Sm 0.90489 0.90489 0.90489 1.00000
  Sm3 Sm 0.38057 0.38057 0.38057 1.00000
  Sm4 Sm 0.09511 0.09511 0.09511 1.00000
  Y1 Y 0.80980 0.80980 0.80980 1.00000
  Y2 Y 0.19020 0.19020 0.19020 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link