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SmY3(ErSb3)2

Alexandria ALEX

Alex-ID: agm030403579 · Space group: C2/m (#12)

Basic Information

Formula
SmY3(ErSb3)2
Alex-ID
agm030403579
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.38
ų
Cell a
9.8163
Å
Cell b
9.8163
Å
Cell c
8.7866
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3(ErSb3)2
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
Er
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.1424
eV/atom
Corrected total energy
-71.6814
eV
Raw total energy
-71.6814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.5528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm3YSb4 Y3ErSb4 YEr3Sb4

Computed at

2024-12-09 21:31:31

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: agm030403579).

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 agm030403579
data_agm030403579
_cell_length_a     9.81628
_cell_length_b     9.81628
_cell_length_c     8.78658
_cell_angle_alpha  77.04216
_cell_angle_beta   102.95784
_cell_angle_gamma  154.14070
_cell_volume       359.37926
_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 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83436 0.16564 0.16747 1.00000
  Y3 Y 0.16564 0.83436 0.83253 1.00000
  Er1 Er 0.83271 0.16729 0.66631 1.00000
  Er2 Er 0.16729 0.83271 0.33369 1.00000
  Sb1 Sb 0.33164 0.66836 0.91393 1.00000
  Sb2 Sb 0.66719 0.33281 0.58152 1.00000
  Sb3 Sb 0.66836 0.33164 0.08607 1.00000
  Sb4 Sb 0.00128 0.99872 0.25424 1.00000
  Sb5 Sb 0.99872 0.00128 0.74576 1.00000
  Sb6 Sb 0.33281 0.66719 0.41848 1.00000
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