material

MnZn3

ID:

mp-11504

DOI:

10.17188/1188015


Tags: Manganese zinc (1/3)

Material Details

Final Magnetic Moment
2.764 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
-0.021 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
7.45 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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 25.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.001 62.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.001 76.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 131.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 186.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 62.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.003 76.0
AlN (mp-661) <0 0 1> <1 1 1> 0.005 25.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.007 131.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.008 186.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.009 73.2
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.012 76.0
C (mp-48) <1 0 1> <1 0 0> 0.012 219.5
Cu (mp-30) <1 0 0> <1 0 0> 0.012 117.1
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.014 126.7
Cu (mp-30) <1 1 0> <1 1 0> 0.014 165.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.017 124.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.019 165.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.022 219.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.025 204.9
Ge (mp-32) <1 0 0> <1 0 0> 0.031 131.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.031 278.0
Al (mp-134) <1 0 0> <1 0 0> 0.034 131.7
Ge (mp-32) <1 1 0> <1 1 0> 0.035 186.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.036 165.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.037 73.2
Al (mp-134) <1 1 0> <1 1 0> 0.038 186.2
C (mp-48) <1 1 1> <1 0 0> 0.038 336.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.041 14.6
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.044 304.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.045 307.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.046 76.0
InSb (mp-20012) <1 0 0> <1 1 0> 0.053 310.4
InAs (mp-20305) <1 1 1> <1 1 0> 0.054 331.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.054 165.6
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.057 331.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.058 62.1
BN (mp-984) <1 0 0> <1 0 0> 0.060 58.5
CdTe (mp-406) <1 0 0> <1 1 0> 0.062 310.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.064 165.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.068 131.7
C (mp-48) <0 0 1> <1 1 1> 0.069 101.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.070 131.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.071 82.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.071 292.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.071 186.2
BN (mp-984) <0 0 1> <1 1 0> 0.073 82.8
BN (mp-984) <1 1 0> <1 1 0> 0.076 165.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.077 186.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.079 186.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 76 76 0 0 0
76 112 76 0 0 0
76 76 112 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
20 -8.1 -8.1 0 0 0
-8.1 20 -8.1 0 0 0
-8.1 -8.1 20 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 14.8
Shear Modulus GV
48 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
2.48
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Zn
Final Energy/Atom
-3.2650 eV
Corrected Energy
-13.0598 eV
-13.0598 eV = -13.0598 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105020

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)