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Sm2Y8Er

Alexandria ALEX

Alex-ID: agm003518596 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y8Er
Alex-ID
agm003518596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.66
ų
Cell a
5.8997
Å
Cell b
9.0540
Å
Cell c
9.2118
Å
α angle
60.56
°
β angle
74.82
°
γ angle
57.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y8Er
Sm
2.00 · 18.2%
Y
8.00 · 72.7%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
0.1586
eV/atom
Corrected total energy
-63.9700
eV
Raw total energy
-63.9700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

SmY2 YEr5 Y5Er

Computed at

2022-03-18 15:07:50.080939

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: agm003518596).

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 agm003518596
data_agm003518596
_cell_length_a     5.89975
_cell_length_b     9.05405
_cell_length_c     9.21183
_cell_angle_alpha  60.56500
_cell_angle_beta   74.82201
_cell_angle_gamma  57.80771
_cell_volume       362.66330
_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 1.00000 0.30640 0.38720 1.00000
  Sm2 Sm 0.00000 0.69360 0.61280 1.00000
  Y1 Y 0.83256 0.09818 0.23062 1.00000
  Y2 Y 0.83256 0.32880 0.76938 1.00000
  Y3 Y 0.29678 0.42252 1.00000 1.00000
  Y4 Y 0.50000 0.79225 0.41551 1.00000
  Y5 Y 0.50000 0.20775 0.58449 1.00000
  Y6 Y 0.70322 0.57748 0.00000 1.00000
  Y7 Y 0.16744 0.67120 0.23062 1.00000
  Y8 Y 0.16744 0.90182 0.76938 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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