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ZrGa2(Fe3Si2)2

Alexandria ALEX

Alex-ID: agm020073596 · Space group: P6/mmm (#191)

Basic Information

Formula
ZrGa2(Fe3Si2)2
Alex-ID
agm020073596
Elements
4
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
166.76
ų
Cell a
4.8931
Å
Cell b
4.8931
Å
Cell c
8.0423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGa2(Fe3Si2)2
Zr
1.00 · 7.7%
Ga
2.00 · 15.4%
Fe
6.00 · 46.2%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.4410
eV/atom
Corrected total energy
-92.8085
eV
Raw total energy
-92.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.7359
Total magnetisation
8.6739
μB

Additional Information

Prototype ID

AB2C4D6_78_spg191

Decomposition

Zr(GaFe)6 ZrFeSi FeSi

Computed at

2024-09-13 13:04:42.741261

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: agm020073596).

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 agm020073596
data_agm020073596
_cell_length_a     4.89310
_cell_length_b     4.89310
_cell_length_c     8.04232
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.75513
_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 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.25991 1.00000
  Fe2 Fe 0.50000 0.50000 0.25991 1.00000
  Fe3 Fe 0.00000 0.50000 0.25991 1.00000
  Fe4 Fe 0.50000 0.00000 0.74009 1.00000
  Fe5 Fe 0.50000 0.50000 0.74009 1.00000
  Fe6 Fe 0.00000 0.50000 0.74009 1.00000
  Si1 Si 0.00000 0.00000 0.15604 1.00000
  Si2 Si 0.00000 0.00000 0.84396 1.00000
  Si3 Si 0.33333 0.66667 0.50000 1.00000
  Si4 Si 0.66667 0.33333 0.50000 1.00000
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