material

Mn2Au5

ID:

mp-30410

DOI:

10.17188/1204819


Tags: Gold manganese (5/2)

Material Details

Final Magnetic Moment
8.504 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
-0.082 eV

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

Energy Above Hull / Atom
0.016 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
15.08 g/cm3

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

Decomposes To
MnAu4 + 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.003 209.0
GaSe (mp-1943) <1 1 0> <1 0 0> 0.006 235.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.007 219.7
CsI (mp-614603) <1 1 0> <1 0 0> 0.014 261.3
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.014 199.7
SiC (mp-7631) <1 0 1> <0 1 1> 0.018 142.7
C (mp-48) <1 1 1> <1 0 -1> 0.019 169.2
ZnO (mp-2133) <1 1 1> <0 1 1> 0.029 285.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.031 109.9
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.031 190.1
GaSe (mp-1943) <1 1 1> <1 0 0> 0.032 235.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.037 78.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.037 219.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.038 156.8
SiC (mp-8062) <1 1 0> <0 1 0> 0.042 244.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.044 130.6
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.046 190.1
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.055 332.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.057 235.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.062 287.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.063 219.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.072 182.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.081 130.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.084 130.6
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.088 237.6
GaN (mp-804) <1 0 1> <1 0 0> 0.092 209.0
InP (mp-20351) <1 0 0> <1 0 1> 0.097 142.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.099 130.6
Ni (mp-23) <1 0 0> <1 1 1> 0.101 232.5
Mg (mp-153) <1 0 1> <1 0 0> 0.106 209.0
TiO2 (mp-390) <1 1 0> <1 0 -1> 0.107 211.5
Cu (mp-30) <1 0 0> <0 0 1> 0.114 183.1
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.119 211.5
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.122 214.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.124 130.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.127 182.9
AlN (mp-661) <0 0 1> <0 0 1> 0.131 256.4
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.133 155.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.138 219.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.145 293.0
Mg (mp-153) <1 1 1> <0 0 1> 0.151 183.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.153 293.0
C (mp-48) <0 0 1> <0 1 1> 0.153 142.7
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.155 214.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.158 313.6
C (mp-48) <1 1 0> <1 0 -1> 0.166 169.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.167 219.7
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.167 47.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.168 142.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.171 256.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
166 115 100 0 -2 0
115 148 122 0 1 0
100 122 153 0 -5 0
0 0 0 58 0 1
-2 1 -5 0 28 0
0 0 0 1 0 54
Compliance Tensor Sij (10-12Pa-1)
13.1 -9.3 -1 0 1.3 0
-9.3 27 -15.7 0 -4.6 0
-1 -15.7 19.9 0 3.9 0
0 0 0 17.2 0 -0.2
1.3 -4.6 3.9 0 36.2 0
0 0 0 -0.2 0 18.7
Shear Modulus GV
37 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.86
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Au
Final Energy/Atom
-5.0374 eV
Corrected Energy
-35.2619 eV
-35.2619 eV = -35.2619 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612154
  • 58551

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)