Navigation

HEAS Data Platform · Materials Science Database

CuGe

Alexandria ALEX

Alex-ID: agm004445708 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CuGe
Alex-ID
agm004445708
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
502.02
ų
Cell a
6.5798
Å
Cell b
7.5515
Å
Cell c
10.1037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGe
Cu
16.00 · 50.0%
Ge
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
0.2276
eV/atom
Corrected total energy
-133.1541
eV
Raw total energy
-133.1541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

Ge Cu

Computed at

2022-05-30 05:11:22.075349

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: agm004445708).

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 agm004445708
data_agm004445708
_cell_length_a     6.57978
_cell_length_b     7.55152
_cell_length_c     10.10368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.02486
_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 0.18808 0.00000 0.00000 1.00000
  Cu2 Cu 0.81192 0.00000 0.00000 1.00000
  Cu3 Cu 0.06192 0.75000 0.25000 1.00000
  Cu4 Cu 0.43808 0.75000 0.25000 1.00000
  Cu5 Cu 0.18808 0.50000 0.50000 1.00000
  Cu6 Cu 0.81192 0.50000 0.50000 1.00000
  Cu7 Cu 0.06192 0.25000 0.75000 1.00000
  Cu8 Cu 0.43808 0.25000 0.75000 1.00000
  Cu9 Cu 0.68808 0.00000 0.50000 1.00000
  Cu10 Cu 0.31192 0.00000 0.50000 1.00000
  Cu11 Cu 0.56192 0.75000 0.75000 1.00000
  Cu12 Cu 0.93808 0.75000 0.75000 1.00000
  Cu13 Cu 0.68808 0.50000 0.00000 1.00000
  Cu14 Cu 0.31192 0.50000 0.00000 1.00000
  Cu15 Cu 0.56192 0.25000 0.25000 1.00000
  Cu16 Cu 0.93808 0.25000 0.25000 1.00000
  Ge1 Ge 0.00000 0.69729 0.00000 1.00000
  Ge2 Ge 0.00000 0.30271 0.00000 1.00000
  Ge3 Ge 0.25000 0.05271 0.25000 1.00000
  Ge4 Ge 0.25000 0.44729 0.25000 1.00000
  Ge5 Ge 0.00000 0.19729 0.50000 1.00000
  Ge6 Ge 0.00000 0.80271 0.50000 1.00000
  Ge7 Ge 0.25000 0.55271 0.75000 1.00000
  Ge8 Ge 0.25000 0.94729 0.75000 1.00000
  Ge9 Ge 0.50000 0.69729 0.50000 1.00000
  Ge10 Ge 0.50000 0.30271 0.50000 1.00000
  Ge11 Ge 0.75000 0.05271 0.75000 1.00000
  Ge12 Ge 0.75000 0.44729 0.75000 1.00000
  Ge13 Ge 0.50000 0.19729 0.00000 1.00000
  Ge14 Ge 0.50000 0.80271 0.00000 1.00000
  Ge15 Ge 0.75000 0.55271 0.25000 1.00000
  Ge16 Ge 0.75000 0.94729 0.25000 1.00000
Get direct link