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Y3Cu4(NiGe3)2

Alexandria ALEX

Alex-ID: agm009459385 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Y3Cu4(NiGe3)2
Alex-ID
agm009459385
Elements
4
Sites
30
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
504.33
ų
Cell a
4.0883
Å
Cell b
4.0883
Å
Cell c
30.1733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cu4(NiGe3)2
Y
6.00 · 20.0%
Cu
8.00 · 26.7%
Ni
4.00 · 13.3%
Ge
12.00 · 40.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.5498
eV/atom
Corrected total energy
-167.0959
eV
Raw total energy
-167.0959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

Y2CuNi3Ge4 Y(CuGe)2

Computed at

2025-01-02 19:44:00

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: agm009459385).

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 agm009459385
data_agm009459385
_cell_length_a     4.08834
_cell_length_b     4.08834
_cell_length_c     30.17326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.33049
_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 0.50000 0.08486 1.00000
  Y2 Y 0.50000 0.50000 0.41650 1.00000
  Y3 Y 0.50000 0.50000 0.75198 1.00000
  Y4 Y 0.00000 0.00000 0.24834 1.00000
  Y5 Y 0.00000 0.00000 0.58503 1.00000
  Y6 Y 0.00000 0.00000 0.91979 1.00000
  Cu1 Cu 0.00000 0.00000 0.45386 1.00000
  Cu2 Cu 0.00000 0.00000 0.78901 1.00000
  Cu3 Cu 0.50000 0.00000 0.00196 1.00000
  Cu4 Cu 0.50000 0.00000 0.33084 1.00000
  Cu5 Cu 0.50000 0.00000 0.66634 1.00000
  Cu6 Cu 0.00000 0.50000 0.00196 1.00000
  Cu7 Cu 0.00000 0.50000 0.33084 1.00000
  Cu8 Cu 0.00000 0.50000 0.66634 1.00000
  Ni1 Ni 0.50000 0.50000 0.20695 1.00000
  Ni2 Ni 0.50000 0.50000 0.54155 1.00000
  Ni3 Ni 0.50000 0.50000 0.87686 1.00000
  Ni4 Ni 0.00000 0.00000 0.12608 1.00000
  Ge1 Ge 0.50000 0.00000 0.16659 1.00000
  Ge2 Ge 0.50000 0.00000 0.50100 1.00000
  Ge3 Ge 0.50000 0.00000 0.83619 1.00000
  Ge4 Ge 0.00000 0.50000 0.16659 1.00000
  Ge5 Ge 0.00000 0.50000 0.50100 1.00000
  Ge6 Ge 0.00000 0.50000 0.83619 1.00000
  Ge7 Ge 0.50000 0.50000 0.28400 1.00000
  Ge8 Ge 0.50000 0.50000 0.61904 1.00000
  Ge9 Ge 0.50000 0.50000 0.95459 1.00000
  Ge10 Ge 0.00000 0.00000 0.04881 1.00000
  Ge11 Ge 0.00000 0.00000 0.37581 1.00000
  Ge12 Ge 0.00000 0.00000 0.71105 1.00000
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