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CuGeAu

Alexandria ALEX

Alex-ID: agm005690095 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CuGeAu
Alex-ID
agm005690095
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
99.88
ų
Cell a
3.9604
Å
Cell b
3.9604
Å
Cell c
6.3675
Å
α angle
89.94
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGeAu
Cu
2.00 · 33.3%
Ge
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0424
eV/atom
Corrected total energy
-23.8552
eV
Raw total energy
-23.8552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
1.8495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Cu2Au5 Cu Ge

Computed at

2023-06-17 06:32:47.932715

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: agm005690095).

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 agm005690095
data_agm005690095
_cell_length_a     3.96045
_cell_length_b     3.96045
_cell_length_c     6.36751
_cell_angle_alpha  89.94276
_cell_angle_beta   90.05724
_cell_angle_gamma  90.00013
_cell_volume       99.87520
_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
  Cu1 Cu 0.74994 0.74994 1.00000 1.00000
  Cu2 Cu 0.25006 0.25006 0.00000 1.00000
  Ge1 Ge 0.75069 0.24931 0.29237 1.00000
  Ge2 Ge 0.24931 0.75069 0.70763 1.00000
  Au1 Au 0.25061 0.74939 0.29291 1.00000
  Au2 Au 0.74939 0.25061 0.70709 1.00000
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