material

Zn(FeO2)2

ID:

mp-19313

DOI:

10.17188/1194233


Tags: Zinc iron(III) oxide Franklinite Zinc diiron(III) tetraoxide Iron(III) zinc oxide Zinc diiron tetraoxide - alpha Zinc diferrate(III) Diiron(III) zinc oxide Zinc diiron(III) oxide Zinc irontetraoxid

Material Details

Final Magnetic Moment
20.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.892 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.13 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.669 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 292.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.007 73.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.008 103.3
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.008 126.6
Al (mp-134) <1 0 0> <1 0 0> 0.014 146.1
Al (mp-134) <1 1 0> <1 1 0> 0.015 206.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.022 219.2
Ag (mp-124) <1 0 0> <1 0 0> 0.030 292.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.042 73.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.044 103.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.045 126.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.047 73.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.049 253.1
Ni (mp-23) <1 1 0> <1 1 0> 0.074 103.3
Au (mp-81) <1 0 0> <1 0 0> 0.092 292.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.094 126.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.115 73.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.116 146.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.121 103.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.150 292.3
Cu (mp-30) <1 1 0> <1 1 0> 0.160 206.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.166 292.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.182 219.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.209 292.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.227 292.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.238 206.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.249 206.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.250 292.3
BN (mp-984) <0 0 1> <1 0 0> 0.263 219.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.268 103.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.268 219.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.321 219.2
Ge (mp-32) <1 0 0> <1 0 0> 0.324 292.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.328 146.1
C (mp-66) <1 1 1> <1 0 0> 0.336 219.2
Si (mp-149) <1 0 0> <1 0 0> 0.341 146.1
Te2W (mp-22693) <0 1 1> <1 0 0> 0.394 292.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.434 219.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.442 206.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.472 219.2
LiF (mp-1138) <1 0 0> <1 1 1> 0.474 253.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.499 292.3
InP (mp-20351) <1 0 0> <1 0 0> 0.519 73.1
InP (mp-20351) <1 1 0> <1 1 0> 0.548 103.3
GaSb (mp-1156) <1 1 0> <1 0 0> 0.612 219.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.747 146.1
GaTe (mp-542812) <1 0 1> <1 0 0> 0.872 292.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 1.169 292.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 130 130 0 0 0
130 231 130 0 0 0
130 130 231 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.6 -2.6 0 0 0
-2.6 7.2 -2.6 0 0 0
-2.6 -2.6 7.2 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Shear Modulus GV
75 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv Zn
Final Energy/Atom
-6.1295 eV
Corrected Energy
-102.3634 eV
-102.3634 eV = -85.8131 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76178
  • 91929
  • 91930
  • 91931
  • 91932
  • 91933
  • 91934
  • 91935
  • 91936
  • 91937
  • 91938
  • 91939
  • 91940
  • 91941
  • 91942
  • 91943
  • 180648
  • 24496
  • 91827
  • 76981
  • 37430
  • 56122
  • 166205
  • 167359
  • 633044
  • 28511
  • 85866
  • 85867
  • 85868
  • 85869

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)