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Zr2Ga2Co5Si

Alexandria ALEX

Alex-ID: agm005133262 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2Ga2Co5Si
Alex-ID
agm005133262
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
272.98
ų
Cell a
2.9071
Å
Cell b
9.6904
Å
Cell c
9.6904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ga2Co5Si
Zr
4.00 · 20.0%
Ga
4.00 · 20.0%
Co
10.00 · 50.0%
Si
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.2902
eV/atom
Corrected total energy
-134.1984
eV
Raw total energy
-134.1984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.5849
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

GaCo Zr6Ga7Co16 Zr6Co16Si7 ZrGa2Co

Computed at

2022-07-15 05:25:27.959213

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: agm005133262).

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 agm005133262
data_agm005133262
_cell_length_a     2.90706
_cell_length_b     9.69039
_cell_length_c     9.69039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.98368
_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 0.67179 0.17179 1.00000
  Zr2 Zr 0.00000 0.32821 0.82821 1.00000
  Zr3 Zr 0.00000 0.17179 0.32821 1.00000
  Zr4 Zr 0.00000 0.82821 0.67179 1.00000
  Ga1 Ga 0.00000 0.13296 0.63296 1.00000
  Ga2 Ga 0.00000 0.86704 0.36704 1.00000
  Ga3 Ga 0.00000 0.63296 0.86704 1.00000
  Ga4 Ga 0.00000 0.36704 0.13296 1.00000
  Co1 Co 0.50000 0.18989 0.04263 1.00000
  Co2 Co 0.50000 0.81011 0.95737 1.00000
  Co3 Co 0.50000 0.04263 0.81011 1.00000
  Co4 Co 0.50000 0.68989 0.45737 1.00000
  Co5 Co 0.50000 0.95737 0.18989 1.00000
  Co6 Co 0.50000 0.31011 0.54263 1.00000
  Co7 Co 0.50000 0.54263 0.68989 1.00000
  Co8 Co 0.50000 0.45737 0.31011 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
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