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Sm(Y3Er)2

Alexandria ALEX

Alex-ID: agm005602265 · Space group: Ibam (#72)

Basic Information

Formula
Sm(Y3Er)2
Alex-ID
agm005602265
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
576.43
ų
Cell a
5.7247
Å
Cell b
11.8543
Å
Cell c
11.8544
Å
α angle
47.97
°
β angle
76.06
°
γ angle
76.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y3Er)2
Sm
2.00 · 11.1%
Y
12.00 · 66.7%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
0.0690
eV/atom
Corrected total energy
-104.0130
eV
Raw total energy
-104.0130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
31.5084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

SmY2 YEr5 Y5Er

Computed at

2023-07-10 16:28:08.887092

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: agm005602265).

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 agm005602265
data_agm005602265
_cell_length_a     5.72472
_cell_length_b     11.85432
_cell_length_c     11.85443
_cell_angle_alpha  47.97074
_cell_angle_beta   76.06494
_cell_angle_gamma  76.06491
_cell_volume       576.43296
_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 0.24998 0.25004 0.74996 1.00000
  Sm2 Sm 0.75002 0.74996 0.25004 1.00000
  Y1 Y 0.63394 0.50238 0.66648 1.00000
  Y2 Y 0.86606 0.33352 0.49762 1.00000
  Y3 Y 0.36606 0.49762 0.33352 1.00000
  Y4 Y 0.13394 0.66648 0.50238 1.00000
  Y5 Y 0.58266 0.91705 0.41736 1.00000
  Y6 Y 0.91733 0.58265 0.08294 1.00000
  Y7 Y 0.41734 0.08295 0.58264 1.00000
  Y8 Y 0.08267 0.41735 0.91706 1.00000
  Y9 Y 0.30280 0.83354 0.99748 1.00000
  Y10 Y 0.19722 0.00251 0.16645 1.00000
  Y11 Y 0.69720 0.16646 0.00252 1.00000
  Y12 Y 0.80278 0.99749 0.83355 1.00000
  Er1 Er 0.03336 0.83212 0.66788 1.00000
  Er2 Er 0.46663 0.33213 0.16788 1.00000
  Er3 Er 0.96664 0.16788 0.33212 1.00000
  Er4 Er 0.53337 0.66787 0.83212 1.00000
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