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HEAS Data Platform · Materials Science Database

Y4SiSbTe2

Alexandria ALEX

Alex-ID: agm033354262 · Space group: Imma (#74)

Basic Information

Formula
Y4SiSbTe2
Alex-ID
agm033354262
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
458.96
ų
Cell a
8.6598
Å
Cell b
8.6598
Å
Cell c
8.6598
Å
α angle
120.46
°
β angle
119.60
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4SiSbTe2
Y
8.00 · 50.0%
Si
2.00 · 12.5%
Sb
2.00 · 12.5%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.2247
eV/atom
Corrected total energy
-102.9569
eV
Raw total energy
-102.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Y6Sb5Te Y3SiTe2 YSi

Computed at

2025-02-06 15:00:42

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: agm033354262).

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 agm033354262
data_agm033354262
_cell_length_a     8.65976
_cell_length_b     8.65976
_cell_length_c     8.65976
_cell_angle_alpha  120.45934
_cell_angle_beta   119.60082
_cell_angle_gamma  89.94951
_cell_volume       458.95880
_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 0.76464 0.75859 0.49396 1.00000
  Y2 Y 0.76464 0.27068 0.00604 1.00000
  Y3 Y 0.23536 0.72932 0.99396 1.00000
  Y4 Y 0.23536 0.24141 0.50604 1.00000
  Y5 Y 0.77185 0.74754 0.02431 1.00000
  Y6 Y 0.22323 0.74754 0.47569 1.00000
  Y7 Y 0.77677 0.25246 0.52431 1.00000
  Y8 Y 0.22815 0.25246 0.97569 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
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