material

Mn2ZnO4

ID:

mp-18751

DOI:

10.17188/1193433


Tags: Zinc dimanganate(III) Zinc dimanganese(III) oxide High pressure experimental phase Hydrohetaerolite Hetaerolite

Material Details

Final Magnetic Moment
16.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.982 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
4.99 g/cm3

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

Decomposes To
Stable
Band Gap
0.771 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 305.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 305.8
Cu (mp-30) <1 0 0> <0 0 1> 0.000 169.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.005 305.8
Mg (mp-153) <1 1 1> <0 0 1> 0.005 271.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.010 271.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.020 309.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.023 305.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.025 135.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.028 309.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.029 271.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.034 271.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.036 135.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.037 231.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.038 231.9
BN (mp-984) <0 0 1> <0 0 1> 0.039 305.8
GaN (mp-804) <1 0 0> <1 1 1> 0.040 84.4
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.041 305.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.041 193.1
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.048 321.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.050 169.9
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.054 64.4
Si (mp-149) <1 0 0> <0 0 1> 0.058 271.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.060 305.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.061 305.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.063 271.8
GaN (mp-804) <0 0 1> <1 0 1> 0.065 321.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.066 309.2
SiC (mp-11714) <1 0 0> <1 1 1> 0.077 253.3
Ag (mp-124) <1 1 1> <0 0 1> 0.084 237.8
Ag (mp-124) <1 1 0> <0 0 1> 0.084 169.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.087 305.8
Mg (mp-153) <1 0 0> <1 1 1> 0.099 84.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.100 309.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.101 54.7
Ni (mp-23) <1 0 0> <1 1 0> 0.110 231.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.112 203.9
GaN (mp-804) <1 1 1> <0 0 1> 0.113 271.8
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.124 309.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.126 193.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.127 305.8
C (mp-48) <1 0 0> <1 0 0> 0.129 273.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.138 135.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.139 169.9
GaN (mp-804) <1 0 1> <1 0 1> 0.140 193.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.142 164.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.142 169.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.142 193.1
GaTe (mp-542812) <0 0 1> <0 0 1> 0.142 305.8
Au (mp-81) <1 1 1> <0 0 1> 0.156 237.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
273 72 97 0 0 0
72 273 97 0 0 0
97 97 174 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
4.6 -0.4 -2.4 0 0 0
-0.4 4.6 -2.4 0 0 0
-2.4 -2.4 8.4 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 26.2
Shear Modulus GV
64 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMnSiO4 (mp-780087) 0.4322 0.078 4
LiVCuO4 (mp-505131) 0.4755 0.048 4
LiFeNiO4 (mp-774135) 0.3628 0.040 4
LiFeCuO4 (mp-775462) 0.4065 0.026 4
LiNbCuO4 (mp-776319) 0.4731 0.107 4
Mn3O4 (mp-18759) 0.1162 0.000 2
Mg(CoO2)2 (mvc-10891) 0.0809 0.098 3
MgMn2O4 (mvc-14381) 0.0961 0.000 3
Mn2ZnO4 (mvc-12369) 0.0473 0.000 3
MgMn2O4 (mp-32006) 0.0540 0.000 3
Mn2FeO4 (mp-770096) 0.0727 0.077 3
Li4V2Cr3Fe3O16 (mp-770523) 0.7327 0.072 5
Li4Mn3V3(WO8)2 (mp-763077) 0.7342 0.043 5
Li4Ti2Mn3Cr3O16 (mp-770152) 0.7110 0.024 5
Li4Nb2V3Cr3O16 (mp-770954) 0.7228 0.003 5
Li4Nb2Cr3Fe3O16 (mp-772123) 0.7418 0.009 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv Zn
Final Energy/Atom
-6.7198 eV
Corrected Energy
-106.4189 eV
-106.4189 eV = -94.0772 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15305
  • 39196
  • 107630
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc dimanganate(III)

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)