material

MnNi3

ID:

mp-11501

DOI:

10.17188/1188013


Tags: Manganese nickel (1/3)

Material Details

Final Magnetic Moment
4.952 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
-0.116 eV

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

Energy Above Hull / Atom
0.000 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
8.50 g/cm3

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

Decomposes To
Stable
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]
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.002 107.6
BN (mp-984) <1 0 1> <1 1 0> 0.006 161.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.008 114.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.009 161.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.009 197.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.010 76.1
BN (mp-984) <0 0 1> <1 1 1> 0.014 22.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.015 65.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.016 53.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.017 65.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.017 114.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.020 76.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.022 63.4
GaN (mp-804) <1 1 0> <1 1 0> 0.022 322.7
SiC (mp-8062) <1 1 1> <1 0 0> 0.022 266.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.023 190.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.025 53.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.025 65.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.026 63.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.027 87.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.030 22.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.035 22.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.036 340.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.037 164.8
InP (mp-20351) <1 0 0> <1 0 0> 0.039 316.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.042 285.5
C (mp-66) <1 0 0> <1 0 0> 0.042 12.7
C (mp-66) <1 1 0> <1 1 0> 0.046 17.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.047 215.5
C (mp-66) <1 1 1> <1 1 1> 0.048 22.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.055 53.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.058 161.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.064 143.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.077 63.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.083 340.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.085 153.7
Si (mp-149) <1 1 1> <1 1 1> 0.093 153.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.106 88.7
GaAs (mp-2534) <1 1 1> <1 1 0> 0.106 286.9
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.108 153.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.110 63.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.110 286.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.113 228.2
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.114 87.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.120 215.5
Ge (mp-32) <1 1 1> <1 1 0> 0.124 286.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.134 286.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.138 71.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.140 228.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.142 87.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
246 138 138 0 0 0
138 246 138 0 0 0
138 138 246 0 0 0
0 0 0 134 0 0
0 0 0 0 134 0
0 0 0 0 0 134
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.4 -2.4 0 0 0
-2.4 6.8 -2.4 0 0 0
-2.4 -2.4 6.8 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.4
Shear Modulus GV
102 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.27

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
-6.7387 eV
Corrected Energy
-26.9549 eV
-26.9549 eV = -26.9549 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104920

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)