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SmY3Sb4

Alexandria ALEX

Alex-ID: agm047806576 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
SmY3Sb4
Alex-ID
agm047806576
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
485.92
ų
Cell a
7.6366
Å
Cell b
8.8388
Å
Cell c
7.6376
Å
α angle
90.00
°
β angle
109.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Sb4
Sm
2.00 · 12.5%
Y
6.00 · 37.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.1678
eV/atom
Corrected total energy
-99.8888
eV
Raw total energy
-99.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
1.2598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

SmY3Sb4

Computed at

2024-12-24 01:06:26

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: agm047806576).

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 agm047806576
data_agm047806576
_cell_length_a     7.63660
_cell_length_b     8.83876
_cell_length_c     7.63761
_cell_angle_alpha  90.00000
_cell_angle_beta   109.51222
_cell_angle_gamma  90.00000
_cell_volume       485.91788
_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 0.00000 0.12545 0.75000 1.00000
  Sm2 Sm 0.00000 0.87455 0.25000 1.00000
  Y1 Y 0.00000 0.62484 0.75000 1.00000
  Y2 Y 0.00000 0.37516 0.25000 1.00000
  Y3 Y 0.50000 0.37522 0.75000 1.00000
  Y4 Y 0.50000 0.87453 0.75000 1.00000
  Y5 Y 0.50000 0.62479 0.25000 1.00000
  Y6 Y 0.50000 0.12547 0.25000 1.00000
  Sb1 Sb 0.25156 0.37693 0.00178 1.00000
  Sb2 Sb 0.25352 0.12670 0.49994 1.00000
  Sb3 Sb 0.25156 0.62307 0.50178 1.00000
  Sb4 Sb 0.25352 0.87330 0.99994 1.00000
  Sb5 Sb 0.74648 0.12670 0.00006 1.00000
  Sb6 Sb 0.74844 0.37693 0.49822 1.00000
  Sb7 Sb 0.74648 0.87330 0.50006 1.00000
  Sb8 Sb 0.74844 0.62307 0.99822 1.00000
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