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Y3Ni8Ge3

Alexandria ALEX

Alex-ID: agm008656359 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ni8Ge3
Alex-ID
agm008656359
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.96
ų
Cell a
7.6845
Å
Cell b
7.6845
Å
Cell c
8.4656
Å
α angle
57.80
°
β angle
57.80
°
γ angle
30.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ni8Ge3
Y
3.00 · 21.4%
Ni
8.00 · 57.1%
Ge
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.5298
eV/atom
Corrected total energy
-86.9295
eV
Raw total energy
-86.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_73_spg12

Decomposition

YNi3Ge2 YNiGe Y2Ni7

Computed at

2024-05-04 15:14:13.473475

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: agm008656359).

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 agm008656359
data_agm008656359
_cell_length_a     7.68452
_cell_length_b     7.68452
_cell_length_c     8.46564
_cell_angle_alpha  57.80427
_cell_angle_beta   57.80427
_cell_angle_gamma  30.90481
_cell_volume       213.96321
_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 0.29795 0.29795 0.17393 1.00000
  Y2 Y 0.70205 0.70205 0.82607 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.11586 0.11586 0.11077 1.00000
  Ni2 Ni 0.88414 0.88414 0.88923 1.00000
  Ni3 Ni 0.87195 0.87195 0.33801 1.00000
  Ni4 Ni 0.12805 0.12805 0.66199 1.00000
  Ni5 Ni 0.50226 0.50226 0.80779 1.00000
  Ni6 Ni 0.49774 0.49774 0.19221 1.00000
  Ni7 Ni 0.34589 0.34589 0.78023 1.00000
  Ni8 Ni 0.65411 0.65411 0.21977 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.66926 0.66926 0.48743 1.00000
  Ge3 Ge 0.33074 0.33074 0.51257 1.00000
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