material

Mn3NiN

ID:

mp-20362

DOI:

10.17188/1195484


Tags: Manganese nickel nitride (3/1/1)

Material Details

Final Magnetic Moment
8.862 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
-0.218 eV

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

Energy Above Hull / Atom
0.058 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
6.97 g/cm3

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

Decomposes To
Mn2N + MnNi3 + Mn
Band Gap
0.000 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
Pm3m [221]
Hall
-P 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.

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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]
Cu (mp-30) <1 1 0> <1 1 0> 0.001 166.7
Cu (mp-30) <1 0 0> <1 0 0> 0.001 117.9
Ge (mp-32) <1 1 0> <1 1 0> 0.002 187.5
Ge (mp-32) <1 0 0> <1 0 0> 0.002 132.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 187.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 132.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.004 76.6
AlN (mp-661) <0 0 1> <1 1 1> 0.006 25.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.010 76.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.010 62.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.011 166.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.012 62.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.013 279.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.014 187.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.014 132.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.014 309.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.016 76.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.016 62.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 187.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.018 132.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.018 229.2
BN (mp-984) <1 1 0> <1 1 0> 0.018 166.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.019 25.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.023 187.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.024 132.6
C (mp-48) <1 0 1> <1 0 0> 0.027 221.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.029 83.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.039 221.0
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.039 306.2
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.043 306.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.050 62.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.052 279.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.052 294.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.059 76.6
Te2W (mp-22693) <1 0 0> <1 1 0> 0.062 291.7
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.063 127.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.065 125.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.066 73.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.067 250.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.072 309.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.073 270.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.076 235.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.078 221.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.082 324.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.084 166.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.087 294.7
C (mp-66) <1 1 1> <1 1 0> 0.091 333.4
TiO2 (mp-390) <1 1 1> <1 0 0> 0.094 162.1
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.096 333.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.098 221.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: N Mn_pv Ni_pv
Final Energy/Atom
-8.4593 eV
Corrected Energy
-42.2965 eV
-42.2965 eV = -42.2965 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76056

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)