Navigation

HEAS Data Platform · Materials Science Database

SmY7Er4

Alexandria ALEX

Alex-ID: agm064441968 · Space group: P2/m (#10)

Basic Information

Formula
SmY7Er4
Alex-ID
agm064441968
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
382.00
ų
Cell a
6.2003
Å
Cell b
7.1771
Å
Cell c
8.8302
Å
α angle
90.00
°
β angle
103.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY7Er4
Sm
1.00 · 8.3%
Y
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-68.2100
eV
Raw total energy
-68.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
18.0734
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_526_spg2

Decomposition

SmY2 YEr5 Y5Er

Computed at

2025-01-03 21:07:33

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: agm064441968).

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 agm064441968
data_agm064441968
_cell_length_a     6.20027
_cell_length_b     7.17713
_cell_length_c     8.83018
_cell_angle_alpha  90.00000
_cell_angle_beta   103.55505
_cell_angle_gamma  90.00000
_cell_volume       381.99904
_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 0.50000 1.00000
  Y1 Y 0.50000 0.24985 0.50000 1.00000
  Y2 Y 0.50000 0.75015 0.50000 1.00000
  Y3 Y 0.22210 0.00000 0.16398 1.00000
  Y4 Y 0.77790 0.00000 0.83602 1.00000
  Y5 Y 0.77714 0.50000 0.83697 1.00000
  Y6 Y 0.00000 0.50000 0.50000 1.00000
  Y7 Y 0.22286 0.50000 0.16303 1.00000
  Er1 Er 0.27846 0.25021 0.83430 1.00000
  Er2 Er 0.72154 0.74979 0.16570 1.00000
  Er3 Er 0.72154 0.25021 0.16570 1.00000
  Er4 Er 0.27846 0.74979 0.83430 1.00000
Get direct link