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CoCuGe

Alexandria ALEX

Alex-ID: agm005690073 · Space group: P4/nmm (#129)

Basic Information

Formula
CoCuGe
Alex-ID
agm005690073
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
75.94
ų
Cell a
3.4821
Å
Cell b
3.4821
Å
Cell c
6.2626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCuGe
Co
2.00 · 33.3%
Cu
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-31.7216
eV
Raw total energy
-31.7216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Cu CoGe

Computed at

2023-06-17 05:15:00.100812

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: agm005690073).

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 agm005690073
data_agm005690073
_cell_length_a     3.48215
_cell_length_b     3.48214
_cell_length_c     6.26259
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       75.93597
_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
  Co1 Co 0.89434 0.60566 0.84381 1.00000
  Co2 Co 0.39434 0.10566 0.15619 1.00000
  Cu1 Cu 0.39434 0.60566 0.50000 1.00000
  Cu2 Cu 0.89434 0.10566 0.50000 1.00000
  Ge1 Ge 0.89434 0.60566 0.21093 1.00000
  Ge2 Ge 0.39434 0.10566 0.78907 1.00000
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