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Sm3Y2Er

Alexandria ALEX

Alex-ID: agm017606194 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Y2Er
Alex-ID
agm017606194
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.36
ų
Cell a
9.4899
Å
Cell b
9.4899
Å
Cell c
10.1562
Å
α angle
57.76
°
β angle
122.24
°
γ angle
149.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y2Er
Sm
6.00 · 50.0%
Y
4.00 · 33.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-63.0926
eV
Raw total energy
-63.0926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
15.8031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2184_spg2

Decomposition

Sm2Y Sm3(YEr2)2 Sm3(Y2Er)2

Computed at

2025-04-14 14:34:24

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: agm017606194).

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 agm017606194
data_agm017606194
_cell_length_a     9.48985
_cell_length_b     9.48985
_cell_length_c     10.15621
_cell_angle_alpha  57.76418
_cell_angle_beta   122.23582
_cell_angle_gamma  148.99629
_cell_volume       392.36344
_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 0.75085 0.24915 0.87622 1.00000
  Sm2 Sm 0.91664 0.08336 0.29057 1.00000
  Sm3 Sm 0.58370 0.41630 0.45809 1.00000
  Sm4 Sm 0.24915 0.75085 0.12378 1.00000
  Sm5 Sm 0.41630 0.58370 0.54191 1.00000
  Sm6 Sm 0.08336 0.91664 0.70943 1.00000
  Y1 Y 0.74904 0.25096 0.37391 1.00000
  Y2 Y 0.25096 0.74904 0.62609 1.00000
  Y3 Y 0.08290 0.91710 0.20625 1.00000
  Y4 Y 0.91710 0.08290 0.79375 1.00000
  Er1 Er 0.58238 0.41762 0.95851 1.00000
  Er2 Er 0.41762 0.58238 0.04149 1.00000
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