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Hf2ZnGa2Co5

Alexandria ALEX

Alex-ID: agm005140669 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2ZnGa2Co5
Alex-ID
agm005140669
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
275.70
ų
Cell a
3.3406
Å
Cell b
9.0846
Å
Cell c
9.0846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZnGa2Co5
Hf
4.00 · 20.0%
Zn
2.00 · 10.0%
Ga
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-0.2012
eV/atom
Corrected total energy
-129.7496
eV
Raw total energy
-129.7496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
8.4404
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

HfGaCo2 Zn11Co2 Co

Computed at

2022-07-14 17:33:14.518821

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: agm005140669).

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 agm005140669
data_agm005140669
_cell_length_a     3.34059
_cell_length_b     9.08460
_cell_length_c     9.08460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.69903
_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
  Hf1 Hf 0.00000 0.67291 0.17291 1.00000
  Hf2 Hf 0.00000 0.32709 0.82709 1.00000
  Hf3 Hf 0.00000 0.17291 0.32709 1.00000
  Hf4 Hf 0.00000 0.82709 0.67291 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12549 0.62549 1.00000
  Ga2 Ga 0.00000 0.87451 0.37451 1.00000
  Ga3 Ga 0.00000 0.62549 0.87451 1.00000
  Ga4 Ga 0.00000 0.37451 0.12549 1.00000
  Co1 Co 0.50000 0.20338 0.05986 1.00000
  Co2 Co 0.50000 0.79662 0.94014 1.00000
  Co3 Co 0.50000 0.05986 0.79662 1.00000
  Co4 Co 0.50000 0.70338 0.44014 1.00000
  Co5 Co 0.50000 0.94014 0.20338 1.00000
  Co6 Co 0.50000 0.29662 0.55986 1.00000
  Co7 Co 0.50000 0.55986 0.70338 1.00000
  Co8 Co 0.50000 0.44014 0.29662 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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