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Y5Si2Ge

Alexandria ALEX

Alex-ID: agm005906348 · Space group: I4/mcm (#140)

Basic Information

Formula
Y5Si2Ge
Alex-ID
agm005906348
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
392.44
ų
Cell a
7.5795
Å
Cell b
7.5795
Å
Cell c
8.6827
Å
α angle
115.88
°
β angle
115.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Si2Ge
Y
10.00 · 62.5%
Si
4.00 · 25.0%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.7160
eV/atom
Corrected total energy
-107.0131
eV
Raw total energy
-107.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.2614
Total magnetisation
0.0234
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Y5Si3 Y5Ge3

Computed at

2023-09-11 00:24:58

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: agm005906348).

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 agm005906348
data_agm005906348
_cell_length_a     7.57949
_cell_length_b     7.57949
_cell_length_c     8.68274
_cell_angle_alpha  115.87880
_cell_angle_beta   115.87880
_cell_angle_gamma  89.99999
_cell_volume       392.44480
_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 0.52598 0.68669 0.71267 1.00000
  Y2 Y 0.81331 0.97402 0.28733 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.18669 0.02598 0.71267 1.00000
  Y6 Y 0.68669 0.18669 0.71267 1.00000
  Y7 Y 0.02598 0.52598 0.71267 1.00000
  Y8 Y 0.31331 0.81331 0.28733 1.00000
  Y9 Y 0.97402 0.47402 0.28733 1.00000
  Y10 Y 0.47402 0.31331 0.28733 1.00000
  Si1 Si 0.12639 0.37361 0.00000 1.00000
  Si2 Si 0.62639 0.12639 1.00000 1.00000
  Si3 Si 0.37361 0.87361 0.00000 1.00000
  Si4 Si 0.87361 0.62639 1.00000 1.00000
  Ge1 Ge 0.75000 0.75000 0.50000 1.00000
  Ge2 Ge 0.25000 0.25000 0.50000 1.00000
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