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Zn(FeO2)3

Alexandria ALEX

Alex-ID: agm003579375 · Space group: Pnnm (#58)

Basic Information

Formula
Zn(FeO2)3
Alex-ID
agm003579375
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
212.93
ų
Cell a
5.0333
Å
Cell b
5.0569
Å
Cell c
8.3661
Å
α angle
90.00
°
β angle
89.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(FeO2)3
Zn
2.00 · 10.0%
Fe
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-1.5963
eV/atom
Corrected total energy
-144.7579
eV
Raw total energy
-119.9325
eV

Electronic Structure

Indirect band gap
0.7184
eV
Direct band gap
0.9287
eV
DOS at Fermi level
-0.0910
Total magnetisation
23.9974
μB

Additional Information

Prototype ID

AB3C6_347_spg58

Decomposition

ZnO6 Fe2O3 ZnO

Computed at

2022-03-31 18:08:03.090190

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: agm003579375).

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 agm003579375
data_agm003579375
_cell_length_a     5.03335
_cell_length_b     5.05686
_cell_length_c     8.36613
_cell_angle_alpha  90.00044
_cell_angle_beta   89.42396
_cell_angle_gamma  89.99830
_cell_volume       212.93193
_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 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.49737 0.00298 0.70310 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50263 0.99702 0.29690 1.00000
  Fe4 Fe 0.99737 0.49702 0.20310 1.00000
  Fe5 Fe 0.00000 0.00000 0.50000 1.00000
  Fe6 Fe 0.00263 0.50298 0.79690 1.00000
  O1 O 0.66868 0.28061 0.83681 1.00000
  O2 O 0.67415 0.18137 0.49532 1.00000
  O3 O 0.67327 0.26483 0.15726 1.00000
  O4 O 0.32673 0.73517 0.84274 1.00000
  O5 O 0.32585 0.81863 0.50468 1.00000
  O6 O 0.33132 0.71939 0.16319 1.00000
  O7 O 0.16866 0.21939 0.33681 1.00000
  O8 O 0.17416 0.31862 0.99533 1.00000
  O9 O 0.17326 0.23519 0.65726 1.00000
  O10 O 0.82674 0.76481 0.34274 1.00000
  O11 O 0.82584 0.68138 0.00467 1.00000
  O12 O 0.83134 0.78061 0.66319 1.00000
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