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Zn(FeO2)2

Alexandria ALEX

Alex-ID: agm005288431 · Space group: C2/m (#12)

Basic Information

Formula
Zn(FeO2)2
Alex-ID
agm005288431
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.01
ų
Cell a
7.7233
Å
Cell b
7.7233
Å
Cell c
9.2046
Å
α angle
56.59
°
β angle
56.59
°
γ angle
21.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(FeO2)2
Zn
2.00 · 14.3%
Fe
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-1.7093
eV/atom
Corrected total energy
-100.0037
eV
Raw total energy
-83.4534
eV

Electronic Structure

Indirect band gap
1.6107
eV
Direct band gap
1.6174
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C4_762_spg8

Decomposition

Fe2O3 ZnO

Computed at

2022-12-12 10:53:19.399209

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: agm005288431).

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 agm005288431
data_agm005288431
_cell_length_a     7.72326
_cell_length_b     7.72326
_cell_length_c     9.20458
_cell_angle_alpha  56.58819
_cell_angle_beta   56.58819
_cell_angle_gamma  21.96417
_cell_volume       170.00775
_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 0.68729 0.68729 0.83541 1.00000
  Zn2 Zn 0.31271 0.31271 0.16459 1.00000
  Fe1 Fe 0.40096 0.40096 0.79541 1.00000
  Fe2 Fe 0.84892 0.84892 0.48606 1.00000
  Fe3 Fe 0.15108 0.15108 0.51394 1.00000
  Fe4 Fe 0.59904 0.59904 0.20459 1.00000
  O1 O 0.14530 0.14530 0.29373 1.00000
  O2 O 0.55313 0.55313 0.64205 1.00000
  O3 O 0.44687 0.44687 0.35795 1.00000
  O4 O 0.85470 0.85470 0.70627 1.00000
  O5 O 0.86921 0.86921 0.97617 1.00000
  O6 O 0.22481 0.22481 0.64254 1.00000
  O7 O 0.13079 0.13079 0.02383 1.00000
  O8 O 0.77519 0.77519 0.35746 1.00000
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