material

Mn(Ni3O4)2

ID:

mp-19442

DOI:

10.17188/1194455


Tags: Hexanickel manganese(IV) oxide

Material Details

Final Magnetic Moment
15.000 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
-1.102 eV

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

Energy Above Hull / Atom
0.020 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
5.94 g/cm3

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

Decomposes To
NiO + MnNiO3
Band Gap
1.306 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
Fm3m [225]
Hall
-F 4 2 3
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]
InP (mp-20351) <1 1 0> <1 1 0> 0.001 100.5
InP (mp-20351) <1 0 0> <1 0 0> 0.001 71.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 284.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.037 284.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.046 100.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.060 284.2
C (mp-66) <1 1 0> <1 1 0> 0.068 200.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.076 213.1
Cu (mp-30) <1 1 0> <1 1 0> 0.092 200.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.123 142.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.124 100.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.125 71.0
GaN (mp-804) <1 0 1> <1 0 0> 0.141 213.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.156 123.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.157 284.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.175 284.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.195 284.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.236 123.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.236 100.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.238 71.0
Au (mp-81) <1 1 1> <1 1 1> 0.241 123.0
Au (mp-81) <1 1 0> <1 1 0> 0.242 100.5
Au (mp-81) <1 0 0> <1 0 0> 0.243 71.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.297 213.1
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.365 123.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.365 100.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.367 71.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.397 284.2
Al (mp-134) <1 0 0> <1 1 1> 0.399 246.1
Ni (mp-23) <1 1 1> <1 0 0> 0.401 213.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.419 284.2
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.428 246.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.498 284.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.529 142.1
Mg (mp-153) <1 0 0> <1 0 0> 0.537 284.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.589 284.2
GaN (mp-804) <1 1 1> <1 0 0> 0.700 284.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.707 284.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.720 284.2
C (mp-48) <1 0 0> <1 0 0> 0.754 213.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.757 284.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.777 284.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 1.278 284.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 1.515 142.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
276 102 102 0 0 0
102 276 102 0 0 0
102 102 276 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.2 -1.2 0 0 0
-1.2 4.5 -1.2 0 0 0
-1.2 -1.2 4.5 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Shear Modulus GV
85 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Ni: 6.2 eV
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv Ni_pv
Final Energy/Atom
-5.3037 eV
Corrected Energy
-99.8386 eV
-99.8386 eV = -79.5554 eV (uncorrected energy) - 14.6649 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40584
  • 80301

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)