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Sm3Y4Er

Alexandria ALEX

Alex-ID: agm005907613 · Space group: Immm (#71)

Basic Information

Formula
Sm3Y4Er
Alex-ID
agm005907613
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.00
ų
Cell a
3.4696
Å
Cell b
6.7419
Å
Cell c
15.3498
Å
α angle
131.22
°
β angle
96.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y4Er
Y
4.00 · 50.0%
Sm
3.00 · 37.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
0.1840
eV/atom
Corrected total energy
-43.1139
eV
Raw total energy
-43.1139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
15.0416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_346_spg71

Decomposition

Sm2Y SmY2 Sm3(Y2Er)2

Computed at

2023-10-08 19:40:25.319905

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: agm005907613).

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 agm005907613
data_agm005907613
_cell_length_a     3.46958
_cell_length_b     6.74194
_cell_length_c     15.34985
_cell_angle_alpha  131.22203
_cell_angle_beta   96.48925
_cell_angle_gamma  89.99999
_cell_volume       267.00416
_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
  Y1 Y 0.37594 0.88197 0.75189 1.00000
  Y2 Y 0.62406 0.11803 0.24811 1.00000
  Y3 Y 0.62411 0.62719 0.24821 1.00000
  Y4 Y 0.37589 0.37281 0.75179 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.23964 0.21938 0.47928 1.00000
  Sm3 Sm 0.76036 0.78062 0.52072 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
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