material

MnNi

ID:

mp-1797

DOI:

10.17188/1192804


Tags: Manganese nickel (1/1)

Material Details

Final Magnetic Moment
8.648 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
-0.039 eV

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

Energy Above Hull / Atom
0.039 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
7.63 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 17.4
ZnO (mp-2133) <1 1 1> <1 1 0> 0.001 94.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.001 151.0
Au (mp-81) <1 1 1> <1 0 0> 0.003 151.0
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.003 261.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.006 285.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.012 43.5
Ag (mp-124) <1 0 0> <0 0 1> 0.012 17.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.017 58.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.021 226.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.021 113.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.024 83.9
CdS (mp-672) <1 1 1> <1 0 0> 0.029 209.7
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.031 132.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.034 151.0
Mg (mp-153) <1 1 0> <1 0 0> 0.034 201.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.035 293.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.037 125.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.037 217.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.038 156.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.041 43.5
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.044 166.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.048 78.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.049 78.3
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.057 181.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.064 113.0
Al (mp-134) <1 1 1> <1 0 0> 0.064 83.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.071 43.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.073 209.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.079 166.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.079 78.3
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.079 103.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.080 234.9
Ni (mp-23) <1 0 0> <1 1 1> 0.081 73.5
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.081 23.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.084 108.7
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.084 154.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.084 47.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.085 47.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.086 253.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.088 43.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.090 130.5
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.091 125.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.091 220.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.097 142.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.106 243.4
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.111 253.7
Ge (mp-32) <1 0 0> <1 0 0> 0.112 33.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.112 43.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.114 276.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 140 140 0 0 0
140 169 148 0 0 0
140 148 169 0 0 0
0 0 0 109 0 0
0 0 0 0 104 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
35.1 -15.5 -15.5 0 0 0
-15.5 31.7 -14.8 0 0 0
-15.5 -14.8 31.7 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.6 0
0 0 0 0 0 9.6
Shear Modulus GV
68 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
9.96
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ni_pv
Final Energy/Atom
-7.5069 eV
Corrected Energy
-30.0276 eV
-30.0276 eV = -30.0276 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104916
  • 643071

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)