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ZrGa6FeCo5

Alexandria ALEX

Alex-ID: agm005270675 · Space group: Imm2 (#44)

Basic Information

Formula
ZrGa6FeCo5
Alex-ID
agm005270675
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
174.18
ų
Cell a
6.3880
Å
Cell b
6.3880
Å
Cell c
6.3880
Å
α angle
133.10
°
β angle
102.60
°
γ angle
95.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGa6FeCo5
Zr
1.00 · 7.7%
Ga
6.00 · 46.2%
Fe
1.00 · 7.7%
Co
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2776
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-71.6090
eV
Raw total energy
-71.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.2186
Total magnetisation
1.7470
μB

Additional Information

Prototype ID

ABC5D6_29_spg44

Decomposition

GaCo Zr(GaFe)6 GaFeCo2 ZrGa2Co

Computed at

2023-05-06 13:31:45.134073

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: agm005270675).

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 agm005270675
data_agm005270675
_cell_length_a     6.38804
_cell_length_b     6.38804
_cell_length_c     6.38804
_cell_angle_alpha  133.09794
_cell_angle_beta   102.59884
_cell_angle_gamma  95.66023
_cell_volume       174.18023
_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 0.00435 0.00435 0.00000 1.00000
  Ga1 Ga 0.50167 0.99984 0.00184 1.00000
  Ga2 Ga 0.50167 0.49983 0.50184 1.00000
  Ga3 Ga 0.99800 0.99984 0.49816 1.00000
  Ga4 Ga 0.99800 0.49983 0.99816 1.00000
  Ga5 Ga 0.20349 0.50013 0.70336 1.00000
  Ga6 Ga 0.79677 0.50013 0.29664 1.00000
  Fe1 Fe 0.22682 0.72682 0.50000 1.00000
  Co1 Co 0.35754 0.35754 0.00000 1.00000
  Co2 Co 0.63940 0.63940 0.00000 1.00000
  Co3 Co 0.65197 0.99881 0.65316 1.00000
  Co4 Co 0.34565 0.99881 0.34684 1.00000
  Co5 Co 0.77467 0.27467 0.50000 1.00000
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