Navigation

HEAS Data Platform · Materials Science Database

Zr3Co7Ge2

Alexandria ALEX

Alex-ID: agm024644368 · Space group: R-3m (#166)

Basic Information

Formula
Zr3Co7Ge2
Alex-ID
agm024644368
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.48
ų
Cell a
5.0252
Å
Cell b
5.0252
Å
Cell c
8.1026
Å
α angle
71.97
°
β angle
108.03
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Co7Ge2
Zr
3.00 · 25.0%
Co
7.00 · 58.3%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.3605
eV/atom
Corrected total energy
-89.0720
eV
Raw total energy
-89.0720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.8918
Total magnetisation
2.1632
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Zr6Co23 ZrCoGe Co

Computed at

2025-05-15 22:51:28

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: agm024644368).

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 agm024644368
data_agm024644368
_cell_length_a     5.02515
_cell_length_b     5.02515
_cell_length_c     8.10264
_cell_angle_alpha  71.96984
_cell_angle_beta   108.03016
_cell_angle_gamma  120.00848
_cell_volume       165.47994
_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 0.50000 1.00000
  Zr2 Zr 0.14010 0.85990 0.92082 1.00000
  Zr3 Zr 0.85990 0.14010 0.07918 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.58543 0.91897 0.75177 1.00000
  Co3 Co 0.58505 0.41495 0.75114 1.00000
  Co4 Co 0.08103 0.41457 0.75177 1.00000
  Co5 Co 0.41457 0.08103 0.24823 1.00000
  Co6 Co 0.91897 0.58543 0.24823 1.00000
  Co7 Co 0.41495 0.58505 0.24886 1.00000
  Ge1 Ge 0.33380 0.66620 0.50260 1.00000
  Ge2 Ge 0.66620 0.33380 0.49740 1.00000
Get direct link