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HEAS Data Platform · Materials Science Database

Sm3Y3Er8

Alexandria ALEX

Alex-ID: agm005690252 · Space group: Immm (#71)

Basic Information

Formula
Sm3Y3Er8
Alex-ID
agm005690252
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
451.47
ų
Cell a
5.6086
Å
Cell b
9.6103
Å
Cell c
9.6103
Å
α angle
101.12
°
β angle
73.03
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y3Er8
Sm
3.00 · 21.4%
Y
3.00 · 21.4%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
0.1158
eV/atom
Corrected total energy
-68.4408
eV
Raw total energy
-68.4408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
23.5197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Sm3(YEr2)2 Sm3(Y2Er)2 YEr5

Computed at

2023-06-29 12:13:23.519989

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: agm005690252).

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 agm005690252
data_agm005690252
_cell_length_a     5.60864
_cell_length_b     9.61030
_cell_length_c     9.61030
_cell_angle_alpha  101.12387
_cell_angle_beta   73.03409
_cell_angle_gamma  73.03408
_cell_volume       451.47214
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.81628 0.18372 1.00000
  Sm3 Sm 0.00000 0.18372 0.81628 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79718 0.20281 0.20281 1.00000
  Y3 Y 0.20282 0.79719 0.79719 1.00000
  Er1 Er 0.65943 0.11784 0.56329 1.00000
  Er2 Er 0.34057 0.88216 0.43671 1.00000
  Er3 Er 0.65943 0.56329 0.11784 1.00000
  Er4 Er 0.34057 0.43671 0.88216 1.00000
  Er5 Er 0.84368 0.75970 0.55294 1.00000
  Er6 Er 0.15632 0.24030 0.44706 1.00000
  Er7 Er 0.84368 0.55294 0.75970 1.00000
  Er8 Er 0.15632 0.44706 0.24030 1.00000
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