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ZnGaFe6

Alexandria ALEX

Alex-ID: agm005750137 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ZnGaFe6
Alex-ID
agm005750137
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
389.97
ų
Cell a
6.3274
Å
Cell b
6.3274
Å
Cell c
10.3007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaFe6
Zn
4.00 · 12.5%
Ga
4.00 · 12.5%
Fe
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-221.8017
eV
Raw total energy
-221.8017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
23.7064
Total magnetisation
57.5268
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

GaFe3 Fe Zn9Fe4

Computed at

2023-07-24 19:59:32.462533

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: agm005750137).

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 agm005750137
data_agm005750137
_cell_length_a     6.32735
_cell_length_b     6.32735
_cell_length_c     10.30073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.98255
_cell_volume       389.96717
_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 0.74915 0.25085 0.00000 1.00000
  Zn2 Zn 0.25085 0.74915 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.75045 1.00000
  Zn4 Zn 0.50000 0.50000 0.24955 1.00000
  Ga1 Ga 0.74906 0.25094 0.50000 1.00000
  Ga2 Ga 0.25094 0.74906 0.50000 1.00000
  Ga3 Ga 0.00000 0.00000 0.75053 1.00000
  Ga4 Ga 0.00000 0.00000 0.24947 1.00000
  Fe1 Fe 0.74930 0.25070 0.75003 1.00000
  Fe2 Fe 0.12434 0.37482 0.87489 1.00000
  Fe3 Fe 0.87566 0.62518 0.87489 1.00000
  Fe4 Fe 0.25070 0.74930 0.75003 1.00000
  Fe5 Fe 0.62518 0.87566 0.87489 1.00000
  Fe6 Fe 0.37482 0.12434 0.87489 1.00000
  Fe7 Fe 0.50000 0.50000 0.50000 1.00000
  Fe8 Fe 0.87510 0.62568 0.62498 1.00000
  Fe9 Fe 0.62568 0.87510 0.62498 1.00000
  Fe10 Fe 0.74930 0.25070 0.24997 1.00000
  Fe11 Fe 0.12490 0.37432 0.37502 1.00000
  Fe12 Fe 0.87510 0.62568 0.37502 1.00000
  Fe13 Fe 0.25070 0.74930 0.24997 1.00000
  Fe14 Fe 0.62568 0.87510 0.37502 1.00000
  Fe15 Fe 0.37432 0.12490 0.37502 1.00000
  Fe16 Fe 0.50000 0.50000 0.00000 1.00000
  Fe17 Fe 0.87566 0.62518 0.12511 1.00000
  Fe18 Fe 0.62518 0.87566 0.12511 1.00000
  Fe19 Fe 0.00000 0.00000 0.50000 1.00000
  Fe20 Fe 0.37432 0.12490 0.62498 1.00000
  Fe21 Fe 0.12490 0.37432 0.62498 1.00000
  Fe22 Fe 0.00000 0.00000 0.00000 1.00000
  Fe23 Fe 0.37482 0.12434 0.12511 1.00000
  Fe24 Fe 0.12434 0.37482 0.12511 1.00000
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