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Y10(GeSb)3

Alexandria ALEX

Alex-ID: agm005667902 · Space group: P-62m (#189)

Basic Information

Formula
Y10(GeSb)3
Alex-ID
agm005667902
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
425.19
ų
Cell a
6.3895
Å
Cell b
8.7659
Å
Cell c
8.7659
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10(GeSb)3
Y
10.00 · 62.5%
Ge
3.00 · 18.8%
Sb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.8890
eV/atom
Corrected total energy
-105.0732
eV
Raw total energy
-105.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5406
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Y5Sb3 Y5Ge3

Computed at

2023-06-19 14:46:17.829785

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: agm005667902).

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 agm005667902
data_agm005667902
_cell_length_a     6.38946
_cell_length_b     8.76586
_cell_length_c     8.76586
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.19074
_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 0.24314 0.66667 0.33333 1.00000
  Y2 Y 0.24314 0.33333 0.66667 1.00000
  Y3 Y 0.75686 0.33333 0.66667 1.00000
  Y4 Y 0.75686 0.66667 0.33333 1.00000
  Y5 Y 0.50000 0.00000 0.75732 1.00000
  Y6 Y 0.50000 0.75732 1.00000 1.00000
  Y7 Y 0.50000 0.24268 0.24268 1.00000
  Y8 Y 0.00000 0.00000 0.24416 1.00000
  Y9 Y 0.00000 0.24416 0.00000 1.00000
  Y10 Y 0.00000 0.75584 0.75584 1.00000
  Ge1 Ge 0.00000 0.00000 0.61086 1.00000
  Ge2 Ge 0.00000 0.61086 0.00000 1.00000
  Ge3 Ge 0.00000 0.38914 0.38914 1.00000
  Sb1 Sb 0.50000 0.00000 0.39427 1.00000
  Sb2 Sb 0.50000 0.39427 0.00000 1.00000
  Sb3 Sb 0.50000 0.60573 0.60573 1.00000
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