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Sm2Y3ErSb6

Alexandria ALEX

Alex-ID: agm034453886 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y3ErSb6
Alex-ID
agm034453886
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.23
ų
Cell a
9.8583
Å
Cell b
9.8583
Å
Cell c
8.8245
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y3ErSb6
Sm
2.00 · 16.7%
Y
3.00 · 25.0%
Er
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.1559
eV/atom
Corrected total energy
-72.0040
eV
Raw total energy
-72.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.5376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Sm3YSb4 Y3ErSb4 YEr3Sb4

Computed at

2024-12-06 10:41:07

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: agm034453886).

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 agm034453886
data_agm034453886
_cell_length_a     9.85828
_cell_length_b     9.85828
_cell_length_c     8.82448
_cell_angle_alpha  77.08634
_cell_angle_beta   102.91366
_cell_angle_gamma  154.12989
_cell_volume       364.23362
_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 0.16653 0.83347 0.33327 1.00000
  Sm2 Sm 0.83347 0.16653 0.66673 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83279 0.16721 0.16616 1.00000
  Y3 Y 0.16721 0.83279 0.83384 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33520 0.66480 0.41406 1.00000
  Sb2 Sb 0.33369 0.66631 0.92015 1.00000
  Sb3 Sb 0.66480 0.33520 0.58594 1.00000
  Sb4 Sb 0.00142 0.99858 0.74881 1.00000
  Sb5 Sb 0.99858 0.00142 0.25119 1.00000
  Sb6 Sb 0.66631 0.33369 0.07985 1.00000
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