material

MnAu

ID:

mp-12674

DOI:

10.17188/1189116


Tags: Gold manganese (1/1)

Material Details

Final Magnetic Moment
4.202 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
-0.004 eV

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

Energy Above Hull / Atom
0.077 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
12.46 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
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]
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.000 126.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 83.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 161.8
GaN (mp-804) <1 0 1> <1 0 0> 0.002 114.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.005 161.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.007 250.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.009 208.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.011 44.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.012 52.0
C (mp-66) <1 1 0> <1 1 0> 0.016 161.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.017 126.1
Cu (mp-30) <1 0 0> <1 0 0> 0.020 52.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.022 161.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.025 161.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.028 145.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.030 161.8
AlN (mp-661) <0 0 1> <1 1 1> 0.035 162.2
BN (mp-984) <1 1 1> <1 0 0> 0.038 135.3
Ge (mp-32) <1 1 0> <1 1 0> 0.045 279.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.053 126.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.055 117.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.056 280.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.057 279.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.062 144.2
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.063 280.9
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.064 135.3
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.074 228.9
Mg (mp-153) <1 0 1> <1 0 0> 0.077 114.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.078 88.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.078 260.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.087 52.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.088 239.3
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.097 323.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.098 161.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.102 135.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.104 218.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.105 126.1
GaN (mp-804) <1 1 1> <1 1 0> 0.105 309.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.106 126.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.108 187.3
BN (mp-984) <1 0 0> <1 0 0> 0.109 156.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.112 322.5
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.113 235.4
AlN (mp-661) <1 1 0> <1 1 0> 0.118 161.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.122 279.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.124 93.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.125 260.1
Te2W (mp-22693) <0 1 1> <1 0 0> 0.126 291.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.132 44.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.134 218.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 110 110 0 0 0
110 129 110 0 0 0
110 110 129 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)
34.8 -15.9 -15.9 0 0 0
-15.9 34.8 -15.9 0 0 0
-15.9 -15.9 34.8 0 0 0
0 0 0 15 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
20 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
5.90
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Au
Final Energy/Atom
-6.2209 eV
Corrected Energy
-12.4418 eV
-12.4418 eV = -12.4418 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109348

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)