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Sm2Y2Er3

Alexandria ALEX

Alex-ID: agm009119554 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y2Er3
Alex-ID
agm009119554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.18
ų
Cell a
6.1534
Å
Cell b
6.1534
Å
Cell c
10.6899
Å
α angle
84.39
°
β angle
95.61
°
γ angle
146.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2Er3
Sm
2.00 · 28.6%
Y
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-35.8948
eV
Raw total energy
-35.8948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

Sm3(YEr2)2 Sm3(Y2Er)2 YEr5

Computed at

2025-05-24 06:06:12

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: agm009119554).

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 agm009119554
data_agm009119554
_cell_length_a     6.15342
_cell_length_b     6.15342
_cell_length_c     10.68991
_cell_angle_alpha  84.38528
_cell_angle_beta   95.61472
_cell_angle_gamma  146.33881
_cell_volume       223.18011
_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 0.43035 0.56965 0.21463 1.00000
  Sm2 Sm 0.56965 0.43035 0.78537 1.00000
  Y1 Y 0.71462 0.28538 0.35554 1.00000
  Y2 Y 0.28538 0.71462 0.64446 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.14344 0.85656 0.07020 1.00000
  Er3 Er 0.85656 0.14344 0.92980 1.00000
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