Navigation

HEAS Data Platform · Materials Science Database

Zn(GaFe3)2

Alexandria ALEX

Alex-ID: agm005649828 · Space group: Immm (#71)

Basic Information

Formula
Zn(GaFe3)2
Alex-ID
agm005649828
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.83
ų
Cell a
4.1347
Å
Cell b
4.9056
Å
Cell c
6.6361
Å
α angle
111.69
°
β angle
108.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(GaFe3)2
Zn
1.00 · 11.1%
Ga
2.00 · 22.2%
Fe
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.0515
eV/atom
Corrected total energy
-57.6497
eV
Raw total energy
-57.6497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.7539
Total magnetisation
13.6628
μB

Additional Information

Prototype ID

AB2C6_715_spg71

Decomposition

Zn13Fe GaFe3 Ga3Fe

Computed at

2023-07-07 01:31:29.775859

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: agm005649828).

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 agm005649828
data_agm005649828
_cell_length_a     4.13474
_cell_length_b     4.90559
_cell_length_c     6.63609
_cell_angle_alpha  111.69185
_cell_angle_beta   108.15224
_cell_angle_gamma  90.00000
_cell_volume       117.83063
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.16188 0.66189 0.32378 1.00000
  Ga2 Ga 0.83812 0.33811 0.67622 1.00000
  Fe1 Fe 0.60438 0.34545 0.20877 1.00000
  Fe2 Fe 0.78745 0.78745 0.57490 1.00000
  Fe3 Fe 0.60438 0.86332 0.20877 1.00000
  Fe4 Fe 0.39562 0.65455 0.79123 1.00000
  Fe5 Fe 0.21255 0.21255 0.42510 1.00000
  Fe6 Fe 0.39562 0.13668 0.79123 1.00000
Get direct link