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Zr12Ga4Co

Alexandria ALEX

Alex-ID: agm099697154 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr12Ga4Co
Alex-ID
agm099697154
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
357.02
ų
Cell a
8.8333
Å
Cell b
8.8333
Å
Cell c
4.5755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr12Ga4Co
Zr
12.00 · 70.6%
Ga
4.00 · 23.5%
Co
1.00 · 5.9%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-124.7540
eV
Raw total energy
-124.7540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4505
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Zr6Ga2Co Zr2Ga Zr

Computed at

2025-04-14 16:17:53

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: agm099697154).

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 agm099697154
data_agm099697154
_cell_length_a     8.83333
_cell_length_b     8.83333
_cell_length_c     4.57553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.01816
_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 0.72704 0.50000 1.00000
  Zr2 Zr 0.50000 0.74265 0.50000 1.00000
  Zr3 Zr 0.00000 0.27296 0.50000 1.00000
  Zr4 Zr 0.50000 0.25735 0.50000 1.00000
  Zr5 Zr 0.72704 0.00000 0.50000 1.00000
  Zr6 Zr 0.27296 0.00000 0.50000 1.00000
  Zr7 Zr 0.74265 0.50000 0.50000 1.00000
  Zr8 Zr 0.25735 0.50000 0.50000 1.00000
  Zr9 Zr 0.00000 0.00000 0.00000 1.00000
  Zr10 Zr 0.50000 0.00000 0.00000 1.00000
  Zr11 Zr 0.00000 0.50000 0.00000 1.00000
  Zr12 Zr 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.74687 0.74687 0.00000 1.00000
  Ga2 Ga 0.25313 0.74687 0.00000 1.00000
  Ga3 Ga 0.74687 0.25313 0.00000 1.00000
  Ga4 Ga 0.25313 0.25313 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
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