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Cr(Co2Ge)2

Alexandria ALEX

Alex-ID: agm006002425 · Space group: R-3m (#166)

Basic Information

Formula
Cr(Co2Ge)2
Alex-ID
agm006002425
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
87.15
ų
Cell a
3.9608
Å
Cell b
3.9608
Å
Cell c
6.8104
Å
α angle
73.09
°
β angle
73.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Co2Ge)2
Cr
1.00 · 14.3%
Ge
2.00 · 28.6%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-47.4276
eV
Raw total energy
-47.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3204
Total magnetisation
2.4873
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

CoGe Co Cr3Ge

Computed at

2023-09-13 11:49:41

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: agm006002425).

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 agm006002425
data_agm006002425
_cell_length_a     3.96077
_cell_length_b     3.96077
_cell_length_c     6.81040
_cell_angle_alpha  73.09484
_cell_angle_beta   73.09484
_cell_angle_gamma  60.00001
_cell_volume       87.15406
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75248 0.75248 0.74256 1.00000
  Ge2 Ge 0.24752 0.24752 0.25744 1.00000
  Co1 Co 0.87492 0.87492 0.37522 1.00000
  Co2 Co 0.12508 0.12508 0.62478 1.00000
  Co3 Co 0.62447 0.62447 0.12659 1.00000
  Co4 Co 0.37553 0.37553 0.87341 1.00000
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