material

MnAu4

ID:

mp-12565

DOI:

10.17188/1188984


Tags: Gold manganese (4/1)

Material Details

Final Magnetic Moment
4.199 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
-0.079 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
16.00 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
I4/m [87]
Hall
-I 4
Point Group
4/m
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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 348.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.003 348.8
Au (mp-81) <1 0 0> <0 0 1> 0.004 87.2
AlN (mp-661) <1 1 0> <1 1 0> 0.009 299.8
C (mp-66) <1 0 0> <0 0 1> 0.009 218.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.009 79.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.010 218.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.012 348.8
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.015 262.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.022 185.5
Si (mp-149) <1 1 0> <1 0 1> 0.027 255.1
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.031 255.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.032 262.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.033 218.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.033 187.3
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.033 153.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.033 153.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.033 185.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.040 43.6
Ag (mp-124) <1 0 0> <0 0 1> 0.041 87.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.045 43.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.050 132.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.061 43.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.062 317.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.063 79.5
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.064 299.8
C (mp-48) <1 0 0> <1 0 1> 0.068 153.1
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.072 306.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.073 255.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.076 174.4
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.078 115.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.079 262.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.083 43.6
GaSe (mp-1943) <1 1 1> <1 0 0> 0.083 238.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.085 305.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.089 57.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.090 212.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.090 43.6
Mg (mp-153) <1 0 0> <1 0 0> 0.096 132.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.100 317.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.102 262.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.108 185.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.110 218.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.112 262.3
GaSe (mp-1943) <0 0 1> <1 0 1> 0.120 51.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.124 348.8
SiC (mp-8062) <1 1 1> <1 1 0> 0.136 262.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.140 185.5
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.142 230.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.142 291.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 119 119 -0 -0 0
119 162 104 5 -0 -0
119 104 162 -5 -0 -0
-0 5 -5 29 -0 -0
-0 -0 -0 -0 48 0
0 -0 -0 -0 0 48
Compliance Tensor Sij (10-12Pa-1)
23 -10.2 -10.2 0 0 0
-10.2 15.2 -2.4 -2.8 0 0
-10.2 -2.4 15.2 2.8 0 0
0 -2.8 2.8 36 0 0
0 0 0 0 20.6 0
0 0 0 0 0 20.6
Shear Modulus GV
34 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Au
Final Energy/Atom
-4.5304 eV
Corrected Energy
-22.6518 eV
-22.6518 eV = -22.6518 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107998

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)