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HEAS Data Platform · Materials Science Database

Y2Ni12Ge7

Alexandria ALEX

Alex-ID: agm005658574 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Y2Ni12Ge7
Alex-ID
agm005658574
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
291.46
ų
Cell a
3.7935
Å
Cell b
9.4188
Å
Cell c
9.4188
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ni12Ge7
Y
2.00 · 9.5%
Ni
12.00 · 57.1%
Ge
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.4943
eV/atom
Corrected total energy
-125.0339
eV
Raw total energy
-125.0339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

YNi5Ge3 Ni3Ge Ni5Ge3

Computed at

2023-06-21 08:41:23.472096

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: agm005658574).

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 agm005658574
data_agm005658574
_cell_length_a     3.79355
_cell_length_b     9.41885
_cell_length_c     9.41885
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.45516
_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 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.66667 0.33333 1.00000
  Ni1 Ni 0.50000 0.91255 0.61654 1.00000
  Ni2 Ni 0.50000 0.70399 0.08745 1.00000
  Ni3 Ni 0.50000 0.38346 0.29601 1.00000
  Ni4 Ni 0.50000 0.24162 0.77727 1.00000
  Ni5 Ni 0.50000 0.53565 0.75838 1.00000
  Ni6 Ni 0.50000 0.22273 0.46435 1.00000
  Ni7 Ni 0.00000 0.05132 0.53499 1.00000
  Ni8 Ni 0.00000 0.48367 0.94868 1.00000
  Ni9 Ni 0.00000 0.46501 0.51633 1.00000
  Ni10 Ni 0.00000 0.78193 0.71840 1.00000
  Ni11 Ni 0.00000 0.93647 0.21807 1.00000
  Ni12 Ni 0.00000 0.28160 0.06353 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.06235 0.79009 1.00000
  Ge3 Ge 0.00000 0.72775 0.93765 1.00000
  Ge4 Ge 0.00000 0.20991 0.27225 1.00000
  Ge5 Ge 0.50000 0.63470 0.56312 1.00000
  Ge6 Ge 0.50000 0.92842 0.36529 1.00000
  Ge7 Ge 0.50000 0.43688 0.07158 1.00000
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