Navigation

HEAS Data Platform · Materials Science Database

Zr7Co

Alexandria ALEX

Alex-ID: agm005491061 · Space group: Fm-3m (#225)

Basic Information

Formula
Zr7Co
Alex-ID
agm005491061
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
172.94
ų
Cell a
6.2538
Å
Cell b
6.2538
Å
Cell c
6.2538
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Co
Zr
7.00 · 87.5%
Co
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2575
eV/atom
Formation energy
0.1537
eV/atom
Corrected total energy
-65.7313
eV
Raw total energy
-65.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7324
Total magnetisation
1.3338
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Zr3Co Zr

Computed at

2023-03-18 18:41:02.054328

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: agm005491061).

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 agm005491061
data_agm005491061
_cell_length_a     6.25375
_cell_length_b     6.25375
_cell_length_c     6.25375
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       172.94453
_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 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  Zr5 Zr 0.50000 0.50000 0.00000 1.00000
  Zr6 Zr 0.00000 0.50000 0.50000 1.00000
  Zr7 Zr 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
Get direct link