Navigation

HEAS Data Platform · Materials Science Database

Y3Cu4Ge7

Alexandria ALEX

Alex-ID: agm008542425 · Space group: C2/m (#12)

Basic Information

Formula
Y3Cu4Ge7
Alex-ID
agm008542425
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.27
ų
Cell a
8.3818
Å
Cell b
8.3818
Å
Cell c
9.7525
Å
α angle
52.80
°
β angle
52.80
°
γ angle
28.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cu4Ge7
Y
3.00 · 21.4%
Cu
4.00 · 28.6%
Ge
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.4061
eV/atom
Corrected total energy
-74.0358
eV
Raw total energy
-74.0358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

Y3(CuGe)4 Ge

Computed at

2024-05-11 04:11:40.440727

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: agm008542425).

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 agm008542425
data_agm008542425
_cell_length_a     8.38184
_cell_length_b     8.38184
_cell_length_c     9.75250
_cell_angle_alpha  52.80102
_cell_angle_beta   52.80102
_cell_angle_gamma  28.21242
_cell_volume       253.26741
_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 0.67460 0.67460 0.82018 1.00000
  Y2 Y 0.32540 0.32540 0.17982 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.35398 0.35398 0.51095 1.00000
  Cu2 Cu 0.64602 0.64602 0.48905 1.00000
  Cu3 Cu 0.15009 0.15009 0.09184 1.00000
  Cu4 Cu 0.84991 0.84991 0.90816 1.00000
  Ge1 Ge 0.67885 0.67885 0.21198 1.00000
  Ge2 Ge 0.48057 0.48057 0.78741 1.00000
  Ge3 Ge 0.16749 0.16749 0.59769 1.00000
  Ge4 Ge 0.32115 0.32115 0.78802 1.00000
  Ge5 Ge 0.83251 0.83251 0.40231 1.00000
  Ge6 Ge 0.00000 0.00000 0.00000 1.00000
  Ge7 Ge 0.51943 0.51943 0.21259 1.00000
Get direct link