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Zr(GaCo)6

Alexandria ALEX

Alex-ID: agm005249646 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zr(GaCo)6
Alex-ID
agm005249646
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.56
ų
Cell a
6.3744
Å
Cell b
6.3744
Å
Cell c
6.3744
Å
α angle
132.84
°
β angle
102.97
°
γ angle
95.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(GaCo)6
Zr
1.00 · 7.7%
Ga
6.00 · 46.2%
Co
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
-0.0914
eV/atom
Corrected total energy
-70.6544
eV
Raw total energy
-70.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.5085
Total magnetisation
0.9962
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

GaCo Zr6Ga7Co16 ZrGa2Co

Computed at

2023-05-06 13:04:52.001313

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: agm005249646).

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 agm005249646
data_agm005249646
_cell_length_a     6.37441
_cell_length_b     6.37441
_cell_length_c     6.37441
_cell_angle_alpha  132.83745
_cell_angle_beta   102.96975
_cell_angle_gamma  95.48831
_cell_volume       173.55734
_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
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
  Ga5 Ga 0.79738 0.50000 0.29738 1.00000
  Ga6 Ga 0.20262 0.50000 0.70262 1.00000
  Co1 Co 0.64125 0.64125 0.00000 1.00000
  Co2 Co 0.35875 0.35875 0.00000 1.00000
  Co3 Co 0.34461 0.00000 0.34461 1.00000
  Co4 Co 0.65539 0.00000 0.65539 1.00000
  Co5 Co 0.22549 0.72549 0.50000 1.00000
  Co6 Co 0.77451 0.27451 0.50000 1.00000
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