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Zr(Co3Ge2)2

Alexandria ALEX

Alex-ID: agm003661287 · Space group: I-42m (#121)

Basic Information

Formula
Zr(Co3Ge2)2
Alex-ID
agm003661287
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
158.84
ų
Cell a
6.0598
Å
Cell b
6.0598
Å
Cell c
6.0598
Å
α angle
91.12
°
β angle
119.36
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Co3Ge2)2
Zr
1.00 · 9.1%
Co
6.00 · 54.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2438
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-70.6749
eV
Raw total energy
-70.6749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3792
Total magnetisation
5.8961
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

CoGe Zr4Co7Ge6 Co

Computed at

2022-04-08 10:45:32.105495

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: agm003661287).

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 agm003661287
data_agm003661287
_cell_length_a     6.05984
_cell_length_b     6.05984
_cell_length_c     6.05984
_cell_angle_alpha  91.11539
_cell_angle_beta   119.35813
_cell_angle_gamma  119.35813
_cell_volume       158.84433
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.74585 0.43525 1.00000
  Co2 Co 0.00000 0.43525 0.74585 1.00000
  Co3 Co 0.68940 0.25415 0.25415 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  Co5 Co 0.31060 0.56475 0.56475 1.00000
  Co6 Co 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.10745 0.52406 1.00000
  Ge2 Ge 0.58339 0.47594 0.47594 1.00000
  Ge3 Ge 0.00000 0.52406 0.10745 1.00000
  Ge4 Ge 0.41661 0.89255 0.89255 1.00000
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