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Zn(FeO2)4

Alexandria ALEX

Alex-ID: agm005288908 · Space group: Cm (#8)

Basic Information

Formula
Zn(FeO2)4
Alex-ID
agm005288908
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.31
ų
Cell a
7.2387
Å
Cell b
7.2387
Å
Cell c
9.2172
Å
α angle
51.36
°
β angle
51.36
°
γ angle
23.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(FeO2)4
Zn
1.00 · 7.7%
Fe
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2406
eV/atom
Formation energy
-1.4634
eV/atom
Corrected total energy
-93.8195
eV
Raw total energy
-77.2691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
3.3223
Total magnetisation
13.9968
μB

Additional Information

Prototype ID

AB4C8_7_spg8

Decomposition

ZnO6 Fe2O3 ZnO

Computed at

2023-05-06 14:46:09.228484

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: agm005288908).

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 agm005288908
data_agm005288908
_cell_length_a     7.23869
_cell_length_b     7.23869
_cell_length_c     9.21724
_cell_angle_alpha  51.35532
_cell_angle_beta   51.35532
_cell_angle_gamma  23.84610
_cell_volume       150.31226
_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 0.33135 0.33135 0.19696 1.00000
  Fe1 Fe 0.62608 0.62608 0.57413 1.00000
  Fe2 Fe 0.12743 0.12743 0.21255 1.00000
  Fe3 Fe 0.83779 0.83779 0.84296 1.00000
  Fe4 Fe 0.34654 0.34654 0.49674 1.00000
  O1 O 0.86107 0.86107 0.61284 1.00000
  O2 O 0.44929 0.44929 0.76288 1.00000
  O3 O 0.52128 0.52128 0.28596 1.00000
  O4 O 0.13705 0.13705 0.41831 1.00000
  O5 O 0.17062 0.17062 0.66327 1.00000
  O6 O 0.79175 0.79175 0.09189 1.00000
  O7 O 0.83150 0.83150 0.35581 1.00000
  O8 O 0.22348 0.22348 0.94016 1.00000
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