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Zn3Fe2O7

Alexandria ALEX

Alex-ID: agm005248947 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Zn3Fe2O7
Alex-ID
agm005248947
Elements
3
Sites
24
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
249.80
ų
Cell a
9.4024
Å
Cell b
9.4024
Å
Cell c
5.2226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Fe2O7
Zn
6.00 · 25.0%
Fe
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-1.5622
eV/atom
Corrected total energy
-148.4274
eV
Raw total energy
-127.6633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
11.6770
Total magnetisation
15.8909
μB

Additional Information

Prototype ID

A2B3C7_17_spg36

Decomposition

ZnO6 Fe2O3 ZnO

Computed at

2023-05-10 01:25:24.552918

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: agm005248947).

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 agm005248947
data_agm005248947
_cell_length_a     9.40243
_cell_length_b     9.40243
_cell_length_c     5.22257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.24583
_cell_volume       249.79907
_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 0.73336 0.73336 0.77263 1.00000
  Zn2 Zn 0.26664 0.26664 0.27263 1.00000
  Zn3 Zn 0.57739 0.96903 0.69797 1.00000
  Zn4 Zn 0.42261 0.03097 0.19797 1.00000
  Zn5 Zn 0.96903 0.57739 0.69797 1.00000
  Zn6 Zn 0.03097 0.42261 0.19797 1.00000
  Fe1 Fe 0.35330 0.14605 0.74597 1.00000
  Fe2 Fe 0.64670 0.85395 0.24597 1.00000
  Fe3 Fe 0.85395 0.64670 0.24597 1.00000
  Fe4 Fe 0.14605 0.35330 0.74597 1.00000
  O1 O 0.93379 0.34572 0.81370 1.00000
  O2 O 0.06621 0.65428 0.31370 1.00000
  O3 O 0.65428 0.06621 0.31370 1.00000
  O4 O 0.34572 0.93379 0.81370 1.00000
  O5 O 0.29538 0.56176 0.44372 1.00000
  O6 O 0.70462 0.43824 0.94372 1.00000
  O7 O 0.43824 0.70462 0.94372 1.00000
  O8 O 0.56176 0.29538 0.44372 1.00000
  O9 O 0.83257 0.99232 0.57079 1.00000
  O10 O 0.16743 0.00768 0.07079 1.00000
  O11 O 0.35911 0.35911 0.66306 1.00000
  O12 O 0.64089 0.64089 0.16306 1.00000
  O13 O 0.99232 0.83257 0.57079 1.00000
  O14 O 0.00768 0.16743 0.07079 1.00000
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