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Y4Zn3Sb8

Alexandria ALEX

Alex-ID: agm008298886 · Space group: P-4m2 (#115)

Basic Information

Formula
Y4Zn3Sb8
Alex-ID
agm008298886
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
384.28
ų
Cell a
4.3530
Å
Cell b
4.3530
Å
Cell c
20.2798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Zn3Sb8
Y
4.00 · 26.7%
Zn
3.00 · 20.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.5841
eV/atom
Corrected total energy
-71.4276
eV
Raw total energy
-71.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
3.5567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

ZnSb Sb YSb

Computed at

2024-05-17 08:39:32.749885

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: agm008298886).

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 agm008298886
data_agm008298886
_cell_length_a     4.35304
_cell_length_b     4.35304
_cell_length_c     20.27980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.28020
_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 0.00000 0.50000 0.12450 1.00000
  Y2 Y 0.00000 0.50000 0.63833 1.00000
  Y3 Y 0.50000 0.00000 0.87550 1.00000
  Y4 Y 0.50000 0.00000 0.36167 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.75405 1.00000
  Sb2 Sb 0.00000 0.00000 0.24595 1.00000
  Sb3 Sb 0.50000 0.50000 0.75447 1.00000
  Sb4 Sb 0.50000 0.50000 0.24553 1.00000
  Sb5 Sb 0.00000 0.50000 0.92032 1.00000
  Sb6 Sb 0.00000 0.50000 0.41132 1.00000
  Sb7 Sb 0.50000 0.00000 0.07968 1.00000
  Sb8 Sb 0.50000 0.00000 0.58868 1.00000
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