material

Mn2NiO4

ID:

mp-622693

DOI:

10.17188/1278156


Tags: High pressure experimental phase Nickel tetraoxodimanganate(III)

Material Details

Final Magnetic Moment
12.000 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
-1.671 eV

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

Energy Above Hull / Atom
0.035 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
4.89 g/cm3

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

Decomposes To
Mn(Ni9O10)2 + Mn2O3 + Mn3O4
Band Gap
0.660 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]
BaTiO3 (mp-5986) <1 1 0> <0 0 1> -0.105 239.6
ZnSe (mp-1190) <1 1 1> <0 0 1> -0.093 171.1
InP (mp-20351) <1 1 1> <0 0 1> -0.093 308.1
Mg (mp-153) <0 0 1> <0 0 1> -0.092 308.1
MoS2 (mp-1434) <0 0 1> <0 0 1> -0.092 308.1
WS2 (mp-224) <0 0 1> <0 0 1> -0.091 308.1
GaAs (mp-2534) <1 1 1> <0 0 1> -0.082 171.1
Ge (mp-32) <1 1 1> <0 0 1> -0.045 171.1
GaN (mp-804) <1 1 1> <0 0 1> -0.008 273.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 273.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.001 136.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 308.1
SiC (mp-11714) <1 0 0> <1 1 1> 0.002 250.9
C (mp-48) <1 0 0> <1 0 0> 0.003 269.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.004 308.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.004 308.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.008 273.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.012 308.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.013 205.4
BN (mp-984) <0 0 1> <1 1 1> 0.018 250.9
CdS (mp-672) <1 0 0> <0 0 1> 0.018 171.1
Mg (mp-153) <1 1 1> <0 0 1> 0.019 273.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.020 305.2
Mg (mp-153) <1 0 0> <1 1 1> 0.021 83.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.022 273.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.025 308.1
Cu (mp-30) <1 0 0> <0 0 1> 0.027 171.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.028 308.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.030 308.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.033 54.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.034 136.9
Ag (mp-124) <1 1 0> <0 0 1> 0.034 171.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.034 308.1
Ag (mp-124) <1 1 1> <0 0 1> 0.035 239.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.037 308.1
GaN (mp-804) <1 0 0> <1 1 1> 0.038 83.6
GaN (mp-804) <1 0 1> <1 0 1> 0.038 191.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.038 171.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.045 308.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.048 171.1
Bi2Se3 (mp-541837) <1 0 0> <1 1 1> 0.054 250.9
Au (mp-81) <1 1 1> <0 0 1> 0.060 239.6
Au (mp-81) <1 1 0> <0 0 1> 0.060 171.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.064 171.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.072 308.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.082 273.8
Ag (mp-124) <1 0 0> <0 0 1> 0.083 34.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.084 171.1
BN (mp-984) <1 0 0> <1 1 1> 0.089 250.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.095 255.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 88 125 0 0 0
88 272 125 0 0 0
125 125 229 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 -18
Compliance Tensor Sij (10-12Pa-1)
5 -0.5 -2.4 0 0 0
-0.5 5 -2.4 0 0 0
-2.4 -2.4 7 0 0 0
0 0 0 15.7 0 0
0 0 0 0 15.7 0
0 0 0 0 0 -54.8
Shear Modulus GV
51 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
800 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
425 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
-4.68
Poisson's Ratio
-0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMnSiO4 (mp-780087) 0.3639 0.078 4
LiVCuO4 (mp-505131) 0.4234 0.048 4
LiFeNiO4 (mp-774135) 0.3904 0.040 4
LiFeCuO4 (mp-775462) 0.4588 0.026 4
LiNbCuO4 (mp-776319) 0.4580 0.107 4
Mn3O4 (mp-18759) 0.2748 0.000 2
Mn2ZnO4 (mvc-12369) 0.2352 0.000 3
Mn11ZnO16 (mp-868333) 0.1923 0.005 3
Mn2ZnO4 (mp-18751) 0.2259 0.000 3
MgMn2O4 (mp-32006) 0.2363 0.000 3
Mn2FeO4 (mp-770096) 0.2197 0.077 3
Li4V2Cr3Fe3O16 (mp-770523) 0.6495 0.072 5
Li4Mn3V3(WO8)2 (mp-763077) 0.6460 0.043 5
Li4V2Cr3Co3O16 (mp-767986) 0.6527 0.092 5
Li4Ti2Mn3Cr3O16 (mp-770152) 0.6243 0.024 5
Li4Nb2V3Cr3O16 (mp-770954) 0.6444 0.003 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
Ni: 6.2 eV
Pseudopotentials
VASP PAW: O Mn_pv Ni_pv
Final Energy/Atom
-6.7432 eV
Corrected Energy
-111.0742 eV
-111.0742 eV = -94.4044 eV (uncorrected energy) - 11.0514 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201398
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel tetraoxodimanganate(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)