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Sm(Y5Er2)2

Alexandria ALEX

Alex-ID: agm005997366 · Space group: I4/m (#87)

Basic Information

Formula
Sm(Y5Er2)2
Alex-ID
agm005997366
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
567.21
ų
Cell a
7.6848
Å
Cell b
9.4114
Å
Cell c
9.4114
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y5Er2)2
Sm
1.00 · 6.7%
Y
10.00 · 66.7%
Er
4.00 · 26.7%

Energy & Stability

Energy above hull
0.7392
eV/atom
Formation energy
0.7328
eV/atom
Corrected total energy
-76.6137
eV
Raw total energy
-76.6137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1132
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

SmY2 YEr5 Y5Er

Computed at

2023-08-08 19:06:05.823564

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: agm005997366).

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 agm005997366
data_agm005997366
_cell_length_a     7.68477
_cell_length_b     9.41138
_cell_length_c     9.41138
_cell_angle_alpha  80.40489
_cell_angle_beta   65.90378
_cell_angle_gamma  65.90378
_cell_volume       567.21384
_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
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.64726 0.30126 0.90052 1.00000
  Y3 Y 0.05149 0.09948 0.30126 1.00000
  Y4 Y 0.45223 0.90052 0.69874 1.00000
  Y5 Y 0.84903 0.69874 0.09948 1.00000
  Y6 Y 0.35274 0.69874 0.09948 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.15097 0.30126 0.90052 1.00000
  Y9 Y 0.54777 0.09948 0.30126 1.00000
  Y10 Y 0.94851 0.90052 0.69874 1.00000
  Er1 Er 0.40035 0.79842 0.40088 1.00000
  Er2 Er 0.80123 0.59912 0.79842 1.00000
  Er3 Er 0.19877 0.40088 0.20158 1.00000
  Er4 Er 0.59965 0.20158 0.59912 1.00000
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