material

MnNi

ID:

mp-11500

DOI:

10.17188/1188012


Tags: Manganese nickel (1/1) - HT

Material Details

Final Magnetic Moment
4.411 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
-0.034 eV

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

Energy Above Hull / Atom
0.043 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
7.61 g/cm3

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

Decomposes To
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.

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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 76.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 108.2
Al (mp-134) <1 1 1> <1 0 0> 0.001 85.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 76.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 108.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 246.6
C (mp-66) <1 1 0> <1 1 0> 0.002 36.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 76.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 108.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.006 132.3
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.009 180.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.016 96.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.018 110.6
TiO2 (mp-390) <1 1 1> <1 0 0> 0.019 272.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.022 85.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.025 108.2
WS2 (mp-224) <1 1 1> <1 1 1> 0.027 235.7
Mg (mp-153) <1 1 0> <1 0 0> 0.029 204.1
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.033 168.4
WS2 (mp-224) <1 1 0> <1 1 1> 0.033 235.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.035 48.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.035 48.1
AlN (mp-661) <0 0 1> <1 1 1> 0.036 58.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.037 44.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.038 297.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.041 246.6
C (mp-66) <1 1 1> <1 0 0> 0.042 178.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.043 76.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.045 191.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.046 229.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.048 136.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.050 216.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.051 108.2
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.053 264.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.054 178.6
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.056 220.9
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.058 238.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.059 246.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.060 168.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.061 110.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.063 264.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.065 76.5
WS2 (mp-224) <1 0 0> <1 1 0> 0.066 180.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.066 216.5
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.066 289.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.072 168.4
C (mp-48) <1 1 1> <1 1 0> 0.073 168.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.077 108.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.080 153.1
C (mp-66) <1 0 0> <1 1 1> 0.081 103.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 150 150 0 0 0
150 149 150 0 0 0
150 150 149 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
-617.2 309.7 309.7 0 0 0
309.7 -617.2 309.7 0 0 0
309.7 309.7 -617.2 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
63 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
-238.62
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ni_pv
Final Energy/Atom
-7.5024 eV
Corrected Energy
-15.0048 eV
-15.0048 eV = -15.0048 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104917

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)