material

MnAu

ID:

mp-12675

DOI:

10.17188/1189117


Tags: Gold manganese (1/1)

Material Details

Final Magnetic Moment
4.253 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
-0.009 eV

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

Energy Above Hull / Atom
0.072 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
12.43 g/cm3

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

Decomposes To
Mn + MnAu2
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]
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.000 137.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.000 132.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 81.3
Mg (mp-153) <0 0 1> <1 0 0> 0.002 52.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.003 132.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.004 52.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.004 52.8
Al (mp-134) <1 0 0> <0 0 1> 0.005 81.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.007 126.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.008 63.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.009 213.5
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.011 104.5
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.012 152.5
Ge (mp-32) <1 0 0> <0 0 1> 0.016 132.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.016 213.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.017 221.6
C (mp-66) <1 0 0> <0 0 1> 0.018 50.8
C (mp-48) <1 1 0> <1 0 0> 0.019 200.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.020 40.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.024 213.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.025 152.5
Te2W (mp-22693) <1 0 0> <1 0 1> 0.026 293.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.031 253.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.039 52.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.042 253.3
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.042 213.5
GaN (mp-804) <1 0 0> <0 0 1> 0.044 50.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.048 158.3
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.052 274.5
InAs (mp-20305) <1 1 0> <1 0 1> 0.053 161.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.054 91.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.056 161.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.057 213.5
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.060 161.2
Si (mp-149) <1 1 0> <0 0 1> 0.063 213.5
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.063 313.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.063 91.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.064 91.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.064 52.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.064 132.2
CdS (mp-672) <0 0 1> <1 0 0> 0.065 168.9
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.065 29.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.068 158.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.068 213.5
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.069 117.2
Mg (mp-153) <1 1 0> <1 0 0> 0.070 200.5
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.074 102.6
Al2O3 (mp-1143) <1 1 1> <1 1 0> 0.074 223.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.076 152.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.077 152.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 109 109 0 0 0
109 130 110 0 0 0
109 110 130 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
33.7 -15.3 -15.3 0 0 0
-15.3 33.4 -15.3 0 0 0
-15.3 -15.3 33.4 0 0 0
0 0 0 14.9 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Shear Modulus GV
44 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
5.60
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Au
Final Energy/Atom
-6.2262 eV
Corrected Energy
-12.4524 eV
-12.4524 eV = -12.4524 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109349

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)